SCHEMBL1182506

SCHEMBL1182506

Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccccc2C#N)n1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ AURKA O14965 5/20 0.61
▸ EPHB4 P54760 3/20 0.54
▸ CYP2C19 P33261 4/20 0.53
▸ CYP2C9 P11712 3/20 0.53
▸ CYP3A4 P08684 2/20 0.53
▸ CYP1A2 P05177 1/20 0.53
▸ CYP2D6 P10635 1/20 0.53
▸ KCNH2 Q12809 1/20 0.53
▸ ABCG2 Q9UNQ0 1/20 0.53
▸ CDK2 P24941 2/20 0.48
▸ CDK4 P11802 1/20 0.48
▸ EGFR P00533 1/20 0.44
▸ SLC2A1 P11166 1/20 0.42
▸ TTK P33981 1/20 0.41
▸ GSK3A P49840 1/20 0.39
▸ GSK3B P49841 1/20 0.39
▸ CHEK1 O14757 1/20 0.39
▸ IKBKB O14920 1/20 0.39
▸ NPC1 O15118 1/20 0.39
▸ PDPK1 O15530 1/20 0.39

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
SCHEMBL3603166 0.85 CYP2C9 (0.68) AURKAEPHB4CYP2C19CYP2C9CYP3A4
SCHEMBL3603167 0.85 CYP2C9 (0.68) AURKAEPHB4CYP2C19CYP2C9CYP3A4
SCHEMBL30929914 0.81 CYP2C19 (0.77) AURKAEPHB4CYP2C19CYP2C9CYP3A4
SCHEMBL1182507 0.81 CYP2C19 (0.77) AURKAEPHB4CYP2C19CYP2C9CYP3A4
SCHEMBL18556741 0.75 CYP2C19 (0.82) AURKAEPHB4CYP2C19CYP2C9CYP3A4
SCHEMBL6152995 0.75 CYP2C19 (0.40) AURKAEPHB4CYP2C19CYP2C9CYP3A4
Dapivirine SCHEMBL29360285 0.75 CYP2C19 (0.76) AURKAEPHB4CYP2C19CYP2C9CYP3A4
Dapivirine SCHEMBL383370 0.75 CYP2C19 (0.76) AURKAEPHB4CYP2C19CYP2C9CYP3A4
SCHEMBL27897793 0.74 AURKA (0.64) AURKAEPHB4CDK2CDK4EGFR
Dapivirine SCHEMBL1181698 0.74 CYP2C19 (0.78) AURKAEPHB4CYP2C19CYP2C9CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20200345733-A1 Microbicidal Pyrimidine or Triazine Containing Compounds Janssen Sciences Ireland Unlimited Company (IE) 2020-11-05 — — US claimed
EP-1567134-B1 Pharmaceutical compositions comprising a basic drug compound, vitamin E TPGS and a physiologically tolerable water-soluble acid JANSSEN PHARMACEUTICA NV (BE) 2019-11-06 — — EP claimed
US-20170100399-A1 Microbicidal Pyrimidine Or Triazine Containing Compounds Janssen Sciences Ireland Unlimited Company (IE) 2017-04-13 — — 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
EP-1505980-B1 MICROBICIDAL PYRIMIDINE OR TRIAZINE FOR PREVENTING SEXUAL HIV TRANSMISSION TIBOTEC PHARM LTD (IE) 2007-10-24 — — EP claimed
US-7241458-B1 Antiviral compositions JANSSEN PHARMACEUTICA N.V. (BE) 2007-07-10 — — US claimed
US-20060166943-A1 Microbicidal pyrimidine or triazine for preventing sexual hiv transmission TIBOTEC PHARMACEUTICALS LTD. (IE) 2006-07-27 — — US claimed
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 claimed
EP-1225874-B1 ANTIVIRAL SOLID DISPERSIONS JANSSEN PHARMACEUTICA NV (BE) 2006-02-01 — — EP claimed
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 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-0945443-B9 HIV inhibiting pyrimidine derivatives JANSSEN PHARMACEUTICA NV (BE) 2003-08-13 — — EP claimed
US-20030083317-A1 HIV inhibiting pyrimidine derivatives ANDRIES KOENRAAD JOZEF LODEWIJ (BE) 2003-05-01 — — US claimed
EP-0945443-B1 HIV inhibiting pyrimidine derivatives JANSSEN PHARMACEUTICA NV (BE) 2003-02-12 — — EP claimed
US-6440986-B2 VIRICIDES JANSSEN PHARMACEUTICA, N.V. (BE) 2002-08-27 — — US claimed
US-20010011094-A1 HIV inhibiting pyrimidine derivatives ANDRIES KOENRAAD JOZEF LODEWIJ (BE) 2001-08-02 — — US claimed
WO-1999050250-A1 HIV INHIBITING PYRIMIDINE DERIVATIVES JANSSEN PHARMACEUTICA N.V. (BE) 1999-10-07 — — WO claimed
EP-0945443-A1 HIV inhibiting pyrimidine derivatives JANSSEN PHARMACEUTICA N.V. (BE) 1999-09-29 — — EP claimed

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

For each of this compound's patents that has machine-readable text (7 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 AURKA 4266/4885EPHB4 3608/4885CYP2C19 991/4885
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 AURKA 1468/4885EPHB4 3905/4885CYP2C19 247/4885
US-20030083317-A1 HIV inhibiting pyrimidine derivatives CBR1, CCR1, CXCR1 AURKA 4561/4885EPHB4 2633/4885CYP2C19 464/4885
US-20170100399-A1 Microbicidal Pyrimidine Or Triazine Containing Compounds SAMHD1, NT5C2, TK1 AURKA 4314/4885EPHB4 3634/4885CYP2C19 1091/4885
US-20010011094-A1 HIV inhibiting pyrimidine derivatives CBR1, CCR1, NR4A1 AURKA 4654/4885EPHB4 2636/4885CYP2C19 338/4885
US-20110165093-A1 MICROBICIDAL PYRIMIDINE OR TRIAZINE FOR PREVENTING SEXUAL HIV TRANSMISSION SAMHD1, NT5C2, TPMT AURKA 4545/4885EPHB4 3198/4885CYP2C19 689/4885
US-20060166943-A1 Microbicidal pyrimidine or triazine for preventing sexual hiv transmission SAMHD1, NT5C2, TPMT AURKA 4528/4885EPHB4 3254/4885CYP2C19 651/4885

“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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