SCHEMBL1880539

SCHEMBL1880539

Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Cl

nearest known ligand 0.78

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP2C9 P11712 8/20 0.78
▸ CYP2C19 P33261 8/20 0.78
▸ KCNH2 Q12809 6/20 0.78
▸ CYP3A4 P08684 4/20 0.78
▸ CYP2D6 P10635 4/20 0.78
▸ CYP1A2 P05177 2/20 0.78
▸ ABCG2 Q9UNQ0 2/20 0.78
▸ ABCC3 O15438 1/20 0.78
▸ ESR1 P03372 1/20 0.78
▸ PGR P06401 1/20 0.78
▸ CHRM2 P08172 1/20 0.78
▸ ABCB1 P08183 1/20 0.78
▸ ADRA2A P08913 1/20 0.78
▸ CHRM1 P11229 1/20 0.78
▸ DRD1 P21728 1/20 0.78
▸ PTGS1 P23219 1/20 0.78
▸ SLC6A2 P23975 1/20 0.78
▸ ADORA1 P30542 1/20 0.78
▸ ABCC1 P33527 1/20 0.78
▸ OPRM1 P35372 1/20 0.78

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL1085572 0.90 CYP2C9 (0.83) CYP2C9CYP2C19KCNH2CYP3A4CYP2D6
SCHEMBL1183390 0.89 CYP2C9 (0.62) CYP2C9CYP2C19KCNH2CYP3A4CYP2D6
Etravirine SCHEMBL52691 0.88 CYP2C9 (1.00) CYP2C9CYP2C19KCNH2CYP3A4CYP2D6
Etravirine SCHEMBL28640238 0.87 CYP2C9 (0.98) CYP2C9CYP2C19KCNH2CYP3A4CYP2D6
Etravirine SCHEMBL3219153 0.87 CYP2C9 (0.98) CYP2C9CYP2C19KCNH2CYP3A4CYP2D6
SCHEMBL6938534 0.86 CYP2C9 (0.64) CYP2C9CYP2C19KCNH2CYP3A4CYP2D6
SCHEMBL22614693 0.83 CYP2C9 (0.54) CYP2C9CYP2C19KCNH2CYP3A4CYP2D6
SCHEMBL247490 0.82 CYP2C9 (0.78) CYP2C9CYP2C19KCNH2CYP3A4CYP2D6
SCHEMBL14439966 0.82 CYP2C9 (0.89) CYP2C9CYP2C19KCNH2CYP3A4CYP2D6
Etravirine SCHEMBL1085342 0.82 CYP2C9 (0.88) CYP2C9CYP2C19KCNH2CYP3A4CYP2D6

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 71 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-113480483-A Preparation method of etravirine chloro impurities 浙江致新医药科技有限公司 2021-10-08 — — CN claimed
US-20200345733-A1 Microbicidal Pyrimidine or Triazine Containing Compounds Janssen Sciences Ireland Unlimited Company (IE) 2020-11-05 — — US claimed
US-20170100399-A1 Microbicidal Pyrimidine Or Triazine Containing Compounds Janssen Sciences Ireland Unlimited Company (IE) 2017-04-13 — — US claimed
EP-1282607-B1 PRODRUGS OF HIV REPLICATION INHIBITING PYRIMIDINES JANSSEN PHARMACEUTICA NV (BE) 2015-11-11 — — EP claimed
US-8003789-B2 HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA, N.V. (BE) 2011-08-23 — — US claimed
US-20110165093-A1 MICROBICIDAL PYRIMIDINE OR TRIAZINE FOR PREVENTING SEXUAL HIV TRANSMISSION TIBOTEC PHARMACEUTICALS LTD. (IE) 2011-07-07 — — US claimed
US-7935710-B2 Microbicidal pyrimidine or triazine for preventing sexual HIV transmission TIBOTEC PHARMACEUTICALS LTD. (IE) 2011-05-03 — — US claimed
US-20100172970-A1 ANTIVIRAL COMPOSITIONS VERRECK GEERT 2010-07-08 — — US claimed
US-20080176880-A1 Activity against strains having acquired resistance nonnucleoside reverse transcriptase inhibitors; human alpha1 acid glycoprotein nonbinding; such as 4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]-benzonitrile JANSSEN PHARMACEUTICA, N.V. (BE) 2008-07-24 — — US claimed
EP-1505980-B1 MICROBICIDAL PYRIMIDINE OR TRIAZINE FOR PREVENTING SEXUAL HIV TRANSMISSION TIBOTEC PHARM LTD (IE) 2007-10-24 — — EP claimed
US-20070196478-A1 ANTIVIRAL COMPOSITIONS VERRECK GEERT 2007-08-23 — — US claimed
US-20060166943-A1 Microbicidal pyrimidine or triazine for preventing sexual hiv transmission TIBOTEC PHARMACEUTICALS LTD. (IE) 2006-07-27 — — US claimed
US-7034019-B2 Prodrugs of HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA N.V. (BE) 2006-04-25 — — US claimed
EP-1225874-B1 ANTIVIRAL SOLID DISPERSIONS JANSSEN PHARMACEUTICA NV (BE) 2006-02-01 — — EP claimed
US-20060009474-A1 Prodrugs of HIV replication inhibiting pyrimidines KUKLA MICHAEL J 2006-01-12 — — US claimed
EP-1505980-A1 MICROBICIDAL PYRIMIDINE OR TRIAZINE FOR PREVENTING SEXUAL HIV TRANSMISSION Tibotec Pharmaceuticals Ltd. (IE) 2005-02-16 — — EP claimed
WO-2003094920-A1 MICROBICIDAL PYRIMIDINE OR TRIAZINE FOR PREVENTING SEXUAL HIV TRANSMISSION TIBOTEC PHARMACEUTICALS LTD (IE) 2003-11-20 — — WO claimed
EP-1214300-B1 RATE-CONTROLLED PARTICLES ABBOTT GMBH & CO KG (DE) 2003-09-03 — — EP claimed
EP-1002795-B1 HIV Replication inhibiting pyrimidines JANSSEN PHARMACEUTICA NV (BE) 2003-03-05 — — EP claimed
CN-113480483-A Preparation method of etravirine chloro impurities 浙江致新医药科技有限公司 2021-10-08 — — CN disclosed
CN-113480483-A Preparation method of etravirine chloro impurities 浙江致新医药科技有限公司 2021-10-08 — — CN disclosed
EP-1648467-B1 PROCESS FOR PREPARING PARTICLES CONTAINING AN ANTIVIRAL JANSSEN SCIENCES IRELAND UC (IE) 2018-03-21 — — EP disclosed
US-20170100399-A1 Microbicidal Pyrimidine Or Triazine Containing Compounds Janssen Sciences Ireland Unlimited Company (IE) 2017-04-13 — — US disclosed
US-9427400-B2 Platinum-catalyzed intravaginal rings INTERNATIONAL PARTNERSHIP FOR MICROBICIDES (US) 2016-08-30 — — US disclosed
US-9192577-B2 Pharmaceutical compositions comprising a basic drug compound, a surfactant, and a physiologically tolerable water soluble acid JANSSEN PHARMACEUTICA NV (BE) 2015-11-24 — — US disclosed
EP-1282607-B1 PRODRUGS OF HIV REPLICATION INHIBITING PYRIMIDINES JANSSEN PHARMACEUTICA NV (BE) 2015-11-11 — — EP disclosed
US-9028876-B2 Rate-controlled particles JANSSEN R&D IRELAND (IE) 2015-05-12 — — US disclosed
US-8722696-B2 Process for preparing particles containing an antiviral JANSSEN R&D IRELAND (IE) 2014-05-13 — — US disclosed
US-20140056961-A1 PLATINUM-CATALYZED INTRAVAGINAL RINGS INTERNATIONAL PARTNERSHIP FOR MICROBICIDES (US) 2014-02-27 — — US disclosed
US-8580294-B2 Platinum-catalyzed intravaginal rings INTERNATIONAL PARTNERSHIP FOR MICROBICIDES (US) 2013-11-12 — — US disclosed
US-8530655-B2 HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA NV (BE) 2013-09-10 — — US disclosed
US-20120172364-A1 RATE-CONTROLLED PARTICLES JANSSEN R&D IRELAND (IE) 2012-07-05 — — US disclosed
US-20120093911-A1 PLATINUM-CATALYZED INTRAVAGINAL RINGS INTERNATIONAL PARTNERSHIP FOR MICROBICIDES (US) 2012-04-19 — — US disclosed
US-20110263625-A1 HIV REPLICATION INHIBITING PYRIMIDINES CORTE BART DE 2011-10-27 — — US disclosed
US-8003789-B2 HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA, N.V. (BE) 2011-08-23 — — US disclosed
US-20110165093-A1 MICROBICIDAL PYRIMIDINE OR TRIAZINE FOR PREVENTING SEXUAL HIV TRANSMISSION TIBOTEC PHARMACEUTICALS LTD. (IE) 2011-07-07 — — US disclosed
US-7935710-B2 Microbicidal pyrimidine or triazine for preventing sexual HIV transmission TIBOTEC PHARMACEUTICALS LTD. (IE) 2011-05-03 — — US disclosed
US-7763631-B2 Prodrugs of HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA NV (BE) 2010-07-27 — — US disclosed
US-20100172970-A1 ANTIVIRAL COMPOSITIONS VERRECK GEERT 2010-07-08 — — US disclosed
US-20100062069-A1 PROCESS FOR PREPARING PARTICLES CONTAINING AN ANTIVIRAL JANSSEN SCIENCES IRELAND UC (IE) 2010-03-11 — — US disclosed
US-20090148531-A1 RATE-CONTROLLED PARTICLES JANSSEN R&D IRELAND (IE) 2009-06-11 — — US disclosed
US-20080176880-A1 Activity against strains having acquired resistance nonnucleoside reverse transcriptase inhibitors; human alpha1 acid glycoprotein nonbinding; such as 4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]-benzonitrile JANSSEN PHARMACEUTICA, N.V. (BE) 2008-07-24 — — US disclosed
EP-1505980-B1 MICROBICIDAL PYRIMIDINE OR TRIAZINE FOR PREVENTING SEXUAL HIV TRANSMISSION TIBOTEC PHARM LTD (IE) 2007-10-24 — — EP disclosed
US-20070196478-A1 ANTIVIRAL COMPOSITIONS VERRECK GEERT 2007-08-23 — — US disclosed
US-7241458-B1 Antiviral compositions JANSSEN PHARMACEUTICA N.V. (BE) 2007-07-10 — — US disclosed
US-20060172010-A1 Process for preparing particles containing an antiviral ETHYPHARM SA (FR) 2006-08-03 — — US disclosed
US-20060166943-A1 Microbicidal pyrimidine or triazine for preventing sexual hiv transmission TIBOTEC PHARMACEUTICALS LTD. (IE) 2006-07-27 — — US disclosed
US-7037917-B2 HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA, N.V. (BE) 2006-05-02 — — US disclosed
EP-1648467-A1 PROCESS FOR PREPARING PARTICLES CONTAINING AN ANTIVIRAL Tibotec Pharmaceuticals Ltd. (IE) 2006-04-26 — — EP disclosed
US-7034019-B2 Prodrugs of HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA N.V. (BE) 2006-04-25 — — US disclosed
US-20060078609-A1 Pharmaceutical compositions comprising a basic respectively acidic drug compound, a surfactant and a physiologically tolerable water soluble and respectively base JANSSEN PHARMACEUTICA N.V. (BE) 2006-04-13 — — US disclosed
EP-1225874-B1 ANTIVIRAL SOLID DISPERSIONS JANSSEN PHARMACEUTICA NV (BE) 2006-02-01 — — EP disclosed
US-20060009474-A1 Prodrugs of HIV replication inhibiting pyrimidines KUKLA MICHAEL J 2006-01-12 — — US disclosed
US-20050288278-A1 HIV replication inhibiting pyrimidines CORTE BART DE 2005-12-29 — — US disclosed
EP-1567134-A2 PHARMACEUTICAL COMPOSITIONS COMPRISING A BASIC RESPECTIVELY ACIDIC DRUG COMPOUND, A SURFACTANT AND A PHYSIOLOGICALLY TOLERABLE WATER-SOLUBLE ACID RESPECTIVELY BASE JANSSEN PHARMACEUTICA N.V. (BE) 2005-08-31 — — EP disclosed
US-6878717-B2 HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA, N.V. (BE) 2005-04-12 — — US disclosed
EP-1505980-A1 MICROBICIDAL PYRIMIDINE OR TRIAZINE FOR PREVENTING SEXUAL HIV TRANSMISSION Tibotec Pharmaceuticals Ltd. (IE) 2005-02-16 — — EP disclosed
WO-2005011702-A1 PROCESS FOR PREPARING PARTICLES CONTAINING AN ANTIVIRAL TIBOTEC PHARMACEUTICALS LTD. (IE) 2005-02-10 — — WO disclosed
WO-2004050068-A1 PHARMACEUTICAL COMPOSITIONS COMPRISING A BASIC RESPECTIVELY ACIDIC DRUG COMPOUND, A SURFACTANT AND A PHYSIOLOGICALLY TOLERABLE WATER-SOLUBLE ACID RESPECTIVELY BASE JANSSEN PHARMACEUTICA N.V. (BE) 2004-06-17 — — WO disclosed
WO-2004050058-A2 PHARMACEUTICAL COMPOSITIONS COMPRISING A BASIC RESPECTIVELY ACIDIC DRUG COMPOUND, A SURFACTANT AND A PHYSIOLOGICALLY TOLERABLE WATER-SOLUBLE ACID RESPECTIVELY BASE JANSSEN PHARMACEUTICA N.V. (BE) 2004-06-17 — — WO disclosed
US-20040039005-A1 Nitrogen compounds such as 4-((4-amino-5-bromo-6-(4-cyano-2,6-dimethylphenyloxy)-2 -pyrimidinyl)amino)benzonitrile, used as protease inhibitors for prophylaxis of viral diseases JANSSEN PHARMACEUTICA N.V. (BE) 2004-02-26 — — US disclosed
WO-2003094920-A1 MICROBICIDAL PYRIMIDINE OR TRIAZINE FOR PREVENTING SEXUAL HIV TRANSMISSION TIBOTEC PHARMACEUTICALS LTD (IE) 2003-11-20 — — WO disclosed
US-20030186990-A1 Prodrugs of hiv replication inhibiting pyrimidines JANSSEN PHARMACEUTICA, INC. 2003-10-02 — — US disclosed
EP-1214300-B1 RATE-CONTROLLED PARTICLES ABBOTT GMBH & CO KG (DE) 2003-09-03 — — EP disclosed
US-20030114472-A1 Viricides JANSSEN PHARMACEUTICA, N.V. (BE) 2003-06-19 — — US disclosed
EP-1002795-B1 HIV Replication inhibiting pyrimidines JANSSEN PHARMACEUTICA NV (BE) 2003-03-05 — — EP disclosed
EP-1270560-A1 Hiv replication inhibiting pyrimidines JANSSEN PHARMACEUTICA N.V. (BE) 2003-01-02 — — EP disclosed
EP-1225874-A1 ANTIVIRAL COMPOSITIONS Janssen Pharmaceutica N.V. (BE) 2002-07-31 — — EP disclosed
WO-2001022938-A1 ANTIVIRAL COMPOSITIONS JANSSEN PHARMACEUTICA N.V. (BE) 2001-04-05 — — WO disclosed
EP-1002795-A1 HIV Replication inhibiting pyrimidines JANSSEN PHARMACEUTICA N.V. (BE) 2000-05-24 — — EP disclosed
WO-2000027825-A1 HIV REPLICATION INHIBITING PYRIMIDINES JANSSEN PHARMACEUTICA N.V. (BE) 2000-05-18 — — WO disclosed
WO-2000027825-A1 HIV REPLICATION INHIBITING PYRIMIDINES JANSSEN PHARMACEUTICA N.V. (BE) 2000-05-18 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (20 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20200345733-A1 Microbicidal Pyrimidine or Triazine Containing Compounds SAMHD1, NT5C2, TK1 CYP2C9 1801/4885CYP2C19 991/4885KCNH2 3776/4885
US-20060078609-A1 Pharmaceutical compositions comprising a basic respectively acidic drug compound, a surfactant and a physiologically tolerable water soluble and respectively base SLC10A1, SLC7A1, SLC26A4 CYP2C9 258/4885CYP2C19 247/4885KCNH2 4042/4885
US-20070196478-A1 ANTIVIRAL COMPOSITIONS EIF2AK2, ZC3HAV1, RPL35 CYP2C9 2076/4885CYP2C19 1690/4885KCNH2 4091/4885
US-20100062069-A1 PROCESS FOR PREPARING PARTICLES CONTAINING AN ANTIVIRAL SSRP1, SAMHD1, TYMP CYP2C9 1790/4885CYP2C19 1174/4885KCNH2 2550/4885
US-20080176880-A1 Activity against strains having acquired resistance nonnucleoside reverse transcriptase inhibitors; human alpha1 acid glycoprotein nonbinding; such as 4-[[(5-bromo-4,6-dichloro)-2-pyrimidinyl]amino]-benzonitrile ABCC1, MGAT1, RRM2 CYP2C9 1440/4885CYP2C19 1598/4885KCNH2 1795/4885
US-20030114472-A1 Viricides ZC3HAV1, ZC3HAV1L, POLR2H CYP2C9 1103/4885CYP2C19 2432/4885KCNH2 328/4885
US-20170100399-A1 Microbicidal Pyrimidine Or Triazine Containing Compounds SAMHD1, NT5C2, TK1 CYP2C9 1903/4885CYP2C19 1091/4885KCNH2 3806/4885
US-20110263625-A1 HIV REPLICATION INHIBITING PYRIMIDINES NSUN2, CCNO, POLR2H CYP2C9 778/4885CYP2C19 783/4885KCNH2 1658/4885
US-20050288278-A1 HIV replication inhibiting pyrimidines NSUN2, POLR2H, CCNO CYP2C9 867/4885CYP2C19 849/4885KCNH2 1614/4885
US-20120093911-A1 PLATINUM-CATALYZED INTRAVAGINAL RINGS PCNA, DPYD, QDPR CYP2C9 568/4885CYP2C19 457/4885KCNH2 2817/4885
US-20090148531-A1 RATE-CONTROLLED PARTICLES APOB, CCNB2, CYP2C19 CYP2C9 54/4885CYP2C19 3/4885KCNH2 1976/4885
US-20110165093-A1 MICROBICIDAL PYRIMIDINE OR TRIAZINE FOR PREVENTING SEXUAL HIV TRANSMISSION SAMHD1, NT5C2, TPMT CYP2C9 1465/4885CYP2C19 689/4885KCNH2 3464/4885
US-20140056961-A1 PLATINUM-CATALYZED INTRAVAGINAL RINGS PCNA, DPYD, QDPR CYP2C9 568/4885CYP2C19 457/4885KCNH2 2817/4885
US-20120172364-A1 RATE-CONTROLLED PARTICLES APOB, CCNB2, CYP2C19 CYP2C9 54/4885CYP2C19 3/4885KCNH2 1976/4885
US-20060172010-A1 Process for preparing particles containing an antiviral SSRP1, SAMHD1, TYMP CYP2C9 1790/4885CYP2C19 1174/4885KCNH2 2550/4885
US-20060166943-A1 Microbicidal pyrimidine or triazine for preventing sexual hiv transmission SAMHD1, NT5C2, TPMT CYP2C9 1405/4885CYP2C19 651/4885KCNH2 3478/4885
US-20030186990-A1 Prodrugs of hiv replication inhibiting pyrimidines CYP2S1, REV1, CYP1B1 CYP2C9 229/4885CYP2C19 237/4885KCNH2 4045/4885
US-20100172970-A1 ANTIVIRAL COMPOSITIONS EIF2AK2, ZC3HAV1, RPL35 CYP2C9 2076/4885CYP2C19 1690/4885KCNH2 4091/4885
US-20040039005-A1 Nitrogen compounds such as 4-((4-amino-5-bromo-6-(4-cyano-2,6-dimethylphenyloxy)-2 -pyrimidinyl)amino)benzonitrile, used as protease inhibitors for prophylaxis of viral diseases CPN1, CTRL, HPN CYP2C9 1966/4885CYP2C19 2829/4885KCNH2 1433/4885
US-20060009474-A1 Prodrugs of HIV replication inhibiting pyrimidines REV1, CYP2S1, ADORA1 CYP2C9 207/4885CYP2C19 161/4885KCNH2 3501/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.

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