SCHEMBL1183253

SCHEMBL1183253

Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-]

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP2C9 P11712 6/20 0.58
▸ CYP2C19 P33261 6/20 0.58
▸ CYP3A4 P08684 4/20 0.58
▸ CYP2D6 P10635 4/20 0.58
▸ KCNH2 Q12809 4/20 0.58
▸ CYP1A2 P05177 3/20 0.58
▸ ABCC3 O15438 1/20 0.58
▸ ESR1 P03372 1/20 0.58
▸ PGR P06401 1/20 0.58
▸ CHRM2 P08172 1/20 0.58
▸ ABCB1 P08183 1/20 0.58
▸ ADRA2A P08913 1/20 0.58
▸ CHRM1 P11229 1/20 0.58
▸ DRD1 P21728 1/20 0.58
▸ PTGS1 P23219 1/20 0.58
▸ SLC6A2 P23975 1/20 0.58
▸ ADORA1 P30542 1/20 0.58
▸ ABCC1 P33527 1/20 0.58
▸ OPRM1 P35372 1/20 0.58
▸ ABCC2 Q92887 1/20 0.58

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
SCHEMBL1182689 0.82 CYP2C9 (0.69) CYP2C9CYP2C19CYP3A4CYP2D6KCNH2
SCHEMBL28472581 0.82 CYP2C9 (0.63) CYP2C9CYP2C19CYP3A4CYP2D6KCNH2
SCHEMBL1181947 0.82 CYP2C9 (0.69) CYP2C9CYP2C19CYP3A4CYP2D6KCNH2
SCHEMBL12236272 0.79 PIN1 (0.60) MAPTMERTKPIN1
SCHEMBL12236282 0.79 CYP2C9 (0.59) CYP2C9CYP2C19CYP3A4CYP2D6KCNH2
SCHEMBL28481868 0.78 CYP2C9 (0.59) CYP2C9CYP2C19CYP3A4CYP2D6KCNH2
SCHEMBL28469790 0.78 CYP2C9 (0.59) CYP2C9CYP2C19CYP3A4CYP2D6KCNH2
SCHEMBL28469786 0.78 CYP2C9 (0.59) CYP2C9CYP2C19CYP3A4CYP2D6KCNH2
SCHEMBL28472468 0.78 CYP2C19 (0.58) CYP2C9CYP2C19CYP3A4CYP2D6KCNH2
SCHEMBL28469439 0.78 CYP2C9 (0.58) CYP2C9CYP2C19CYP3A4CYP2D6KCNH2

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 36 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1282607-B1 PRODRUGS OF HIV REPLICATION INHIBITING PYRIMIDINES JANSSEN PHARMACEUTICA NV (BE) 2015-11-11 — — EP disclosed
US-8530655-B2 HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA NV (BE) 2013-09-10 — — US disclosed
US-8530655-B2 HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA NV (BE) 2013-09-10 — — US disclosed
US-20110263625-A1 HIV REPLICATION INHIBITING PYRIMIDINES CORTE BART DE 2011-10-27 — — 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-8003789-B2 HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA, N.V. (BE) 2011-08-23 — — US disclosed
US-7887845-B2 Particle of a solid dispersion composed of a water soluble polymer and etravirine or salt thereof; etravirine FDA Orange book listed patent JANSSEN PHARMACEUTICA NV (BE) 2011-02-15 — — US disclosed
US-7887845-B2 Particle of a solid dispersion composed of a water soluble polymer and etravirine or salt thereof; etravirine FDA Orange book listed patent JANSSEN PHARMACEUTICA NV (BE) 2011-02-15 — — US disclosed
US-7763631-B2 Prodrugs of HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA NV (BE) 2010-07-27 — — US disclosed
US-6878717-B2 HIV replication inhibiting pyrimidines JANSSEN PHARMACEUTICA, N.V. (BE) 2005-04-12 — — US 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
US-20030186990-A1 Prodrugs of hiv replication inhibiting pyrimidines JANSSEN PHARMACEUTICA, INC. 2003-10-02 — — US 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

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

For each of this compound's patents that has machine-readable text (4 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-20030114472-A1 Viricides ZC3HAV1, ZC3HAV1L, POLR2H CYP2C9 1103/4885CYP2C19 2432/4885CYP3A4 1164/4885
US-20110263625-A1 HIV REPLICATION INHIBITING PYRIMIDINES NSUN2, CCNO, POLR2H CYP2C9 778/4885CYP2C19 783/4885CYP3A4 282/4885
US-20030186990-A1 Prodrugs of hiv replication inhibiting pyrimidines CYP2S1, REV1, CYP1B1 CYP2C9 229/4885CYP2C19 237/4885CYP3A4 85/4885
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 2829/4885CYP3A4 742/4885

“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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