SCHEMBL930568

SCHEMBL930568

COc1ccc(-n2c(C)nnc2-c2cnc(-c3ccc(C#N)cc3C)cn2)cn1

nearest known ligand 0.78

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
OXTR P30559 20/20 0.78
AVPR1A P37288 8/20 0.78
AVPR2 P30518 1/20 0.48

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
SCHEMBL931851 0.92 OXTR (0.66) OXTRAVPR1AAVPR2
SCHEMBL930472 0.88 OXTR (1.00) OXTRAVPR1AAVPR2
SCHEMBL930718 0.84 OXTR (1.00) OXTRAVPR1AAVPR2
SCHEMBL931194 0.80 OXTR (0.70) OXTRAVPR1AAVPR2
SCHEMBL931674 0.78 OXTR (0.83) OXTRAVPR1AAVPR2
SCHEMBL930759 0.78 OXTR (0.82) OXTRAVPR1AAVPR2
SCHEMBL931071 0.78 OXTR (0.76) OXTRAVPR1AAVPR2
SCHEMBL4469981 0.76 OXTR (0.81) OXTRAVPR1AAVPR2
SCHEMBL931119 0.76 OXTR (0.71) OXTRAVPR1AAVPR2
SCHEMBL930980 0.76 OXTR (0.65) OXTRAVPR1AAVPR2

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 20 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080108625-A1 Substituted Triazole Derivatives as Oxytocin Antagonists PFIZER INC 2008-05-08 US claimed
US-7291640-B2 Substituted triazole derivatives as oxytocin antagonists PFIZER INC. (US) 2007-11-06 US claimed
JP-2007505888-A 2007-03-15 JP claimed
EP-1673355-A1 SUBSTITUTED TRIAZOLE DERIVATIVES AS OXYTOCIN ANTAGONISTS Pfizer Limited (GB) 2006-06-28 EP claimed
WO-2005028452-A9 SUBSTITUTED TRIAZOLE DERIVATIVES AS OXYTOCIN ANTAGONISTS PFIZER LTD (GB) 2005-07-21 WO claimed
US-20050107382-A1 e.g. 2-(4-fluoro-2-methylphenyl)-5-(5-methoxymethyl-4-(6-methoxypyridin-3-yl)-4H-[1,2,4]triazol-3-yl)-pyridine; treatment of arousal disorder, orgasmic disorder, sexual pain disorder and premature ejaculation, preterm labor, appetite and feeding disorders, dysmenorrhoea, congestive heart failure, etc. PFIZER INC. 2005-05-19 US claimed
WO-2005028452-A1 SUBSTITUTED TRIAZOLE DERIVATIVES AS OXYTOCIN ANTAGONISTS PFIZER LIMITED (GB) 2005-03-31 WO claimed
US-7875615-B2 3-(4-Fluoro-2-methyl-phenyl)-6-[5-methoxymethyl-4-(6-methoxy-pyridin-3-yl)-4H-[1,2,4]triazol-3-yl]-pyridazine; treatment of male sexual dysfunction, female sexual dysfunction, hypoactive sexual desire disorder, sexual arousal disorder, orgasmic disorder, sexual pain disorder, or premature ejaculation PFIZER INC (US) 2011-01-25 US disclosed
US-7875615-B2 3-(4-Fluoro-2-methyl-phenyl)-6-[5-methoxymethyl-4-(6-methoxy-pyridin-3-yl)-4H-[1,2,4]triazol-3-yl]-pyridazine; treatment of male sexual dysfunction, female sexual dysfunction, hypoactive sexual desire disorder, sexual arousal disorder, orgasmic disorder, sexual pain disorder, or premature ejaculation PFIZER INC (US) 2011-01-25 US disclosed
US-20100063064-A1 Substituted Triazole Derivatives As Oxytocin Antagonists PFIZER INC 2010-03-11 US disclosed
US-20100063064-A1 Substituted Triazole Derivatives As Oxytocin Antagonists PFIZER INC 2010-03-11 US disclosed
US-7649003-B2 Substituted triazole derivatives as oxytocin antagonists PFIZER INC. (US) 2010-01-19 US disclosed
US-7649003-B2 Substituted triazole derivatives as oxytocin antagonists PFIZER INC. (US) 2010-01-19 US disclosed
US-20080108625-A1 Substituted Triazole Derivatives as Oxytocin Antagonists PFIZER INC 2008-05-08 US disclosed
US-20080108625-A1 Substituted Triazole Derivatives as Oxytocin Antagonists PFIZER INC 2008-05-08 US disclosed
US-7291640-B2 Substituted triazole derivatives as oxytocin antagonists PFIZER INC. (US) 2007-11-06 US disclosed
US-7291640-B2 Substituted triazole derivatives as oxytocin antagonists PFIZER INC. (US) 2007-11-06 US disclosed
WO-2005028452-A9 SUBSTITUTED TRIAZOLE DERIVATIVES AS OXYTOCIN ANTAGONISTS PFIZER LTD (GB) 2005-07-21 WO disclosed
WO-2005028452-A9 SUBSTITUTED TRIAZOLE DERIVATIVES AS OXYTOCIN ANTAGONISTS PFIZER LTD (GB) 2005-07-21 WO disclosed
US-20050107382-A1 e.g. 2-(4-fluoro-2-methylphenyl)-5-(5-methoxymethyl-4-(6-methoxypyridin-3-yl)-4H-[1,2,4]triazol-3-yl)-pyridine; treatment of arousal disorder, orgasmic disorder, sexual pain disorder and premature ejaculation, preterm labor, appetite and feeding disorders, dysmenorrhoea, congestive heart failure, etc. PFIZER INC. 2005-05-19 US 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 (3 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-20100063064-A1 Substituted Triazole Derivatives As Oxytocin Antagonists OXTR, PRLHR, KISS1R OXTR 1/4885AVPR1A 9/4885AVPR2 8/4885
US-20050107382-A1 e.g. 2-(4-fluoro-2-methylphenyl)-5-(5-methoxymethyl-4-(6-methoxypyridin-3-yl)-4H-[1,2,4]triazol-3-yl)-pyridine; treatment of arousal disorder, orgasmic disorder, sexual pain disorder and premature ejaculation, preterm labor, appetite and feeding disorders, dysmenorrhoea, congestive heart failure, etc. OXTR, OPRL1, NPY4R OXTR 1/4885AVPR1A 342/4885AVPR2 245/4885
US-20080108625-A1 Substituted Triazole Derivatives as Oxytocin Antagonists OXTR, PRLHR, KISS1R OXTR 1/4885AVPR1A 9/4885AVPR2 8/4885

“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.