SCHEMBL61612

SCHEMBL61612

N#Cc1ccc[nH]1.OBO

nearest known ligand 0.42

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
MCL1 Q07820 1/20 0.42
DAO P14920 1/20 0.32
HDAC8 Q9BY41 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
ALDH1A1 P00352 1/20 0.31
HPGD P15428 1/20 0.30
AR P10275 1/20 0.30

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
SCHEMBL4806613 0.91 MCL1 (0.48) MCL1DAOHDAC8HDAC6ALDH1A1
SCHEMBL61388 0.91
SCHEMBL89220 0.88
Hydrochloric Acid SCHEMBL5108516 0.88
SCHEMBL27664732 0.88
Boric Acid SCHEMBL78960 0.86 MCL1 (0.42) MCL1DAOHDAC8HDAC6ALDH1A1
SCHEMBL62418 0.83 MCL1 (0.39) MCL1DAOHDAC8HDAC6AR
SCHEMBL62419 0.82 MCL1 (0.42) MCL1ALDH1A1AR
Pyrrole SCHEMBL28148018 0.82 MCL1 (0.42) MCL1
Pyrrole SCHEMBL28148019 0.82 MCL1 (0.42) MCL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100234422-A1 Sulfonylated Heterocycles Useful for Modulation of the Progesterone Receptor WYETH LLC (US) 2010-09-16 US claimed
US-7750038-B2 Sulfonylated heterocycles useful for modulation of the progesterone receptor WYETH LLC (US) 2010-07-06 US claimed
EP-2121657-A1 SULFONYLATED HETEROCYCLES USEFUL FOR MODULATION OF THE PROGESTERONE RECEPTOR Wyeth (US) 2009-11-25 EP claimed
WO-2008109056-A1 SULFONYLATED HETEROCYCLES USEFUL FOR MODULATION OF THE PROGESTERONE RECEPTOR WYETH (US) 2008-09-12 WO claimed
US-20080221160-A1 SULFONYLATED HETEROCYCLES USEFUL FOR MODULATION OF THE PROGESTERONE RECEPTOR WYETH (US) 2008-09-11 US claimed
US-8129523-B2 Coupling process for generating reactive boron-containing derivatives of N-substituted pyrrole-2-carbonitriles to produce biaryls WYETH LLC (US) 2012-03-06 US disclosed
US-8129524-B2 Cyanopyrrole containing cyclic carbamate and thiocarbamate biaryls and methods for preparing the same WYETH LLC (US) 2012-03-06 US disclosed
US-20120016118-A1 CYANOPYRROLE CONTAINING CYCLIC CARBAMATE AND THIOCARBAMATE BIARYLS AND METHODS FOR PREPARING THE SAME WYETH LLC (US) 2012-01-19 US disclosed
US-8003784-B2 Cyanopyrrole containing cyclic carbamate and thiocarbamate biaryls and methods for preparing the same WYETH LLC (US) 2011-08-23 US disclosed
US-20090306371-A1 CYANOPYRROLE CONTAINING CYCLIC CARBAMATE AND THIOCARBAMATE BIARYLS AND METHODS FOR PREPARING THE SAME WYETH (US) 2009-12-10 US disclosed
US-7582755-B2 Such as 2-amino-5-(5-cyano-1-methyl-1H-pyrrol-2-yl) benzoic acid methyl ester by reacting cyanopyrrole with coupling agent, reacting with anthranilic alcohol or anthranilic nitro alcohol to form cyanopyrrole substituted anthranilic alcohol or cyanopyrrole substituted anthranilic nitro alcohol, reducing WYETH (US) 2009-09-01 US disclosed
US-20090054663-A1 COUPLING PROCESS FOR GENERATING REACTIVE BORON-CONTAINING DERIVATIVES OF N-SUBSTITUTED PYRROLE-2-CARBONITRILES TO PRODUCE BIARYLS WYETH (US) 2009-02-26 US disclosed
US-7446211-B2 Reacting 1-methylpyrrole-2-carbonitrile with triisopropylborate in presence of lithium diisopropyl amine to produce (5-cyano-1-methyl-1H-pyrrol-2-yl) boronic acid WYETH (US) 2008-11-04 US disclosed
EP-1756095-B1 CYANOPYRROLE CONTAINING CYCLIC CARBAMATE AND THIOCARBAMATE BIARYLS AND METHODS FOR PREPARING THE SAME WYETH CORP (US) 2008-05-21 EP disclosed
US-20050272702-A1 Coupling process for generating reactive boron-containing derivatives of N-substituted pyrrole-2-carbonitriles to produce biaryls WYETH (US) 2005-12-08 US disclosed
WO-2005105817-A2 COUPLING PROCESS FOR GENERATING REACTIVE BORON­ CONTAINING DERIVATIVES OF N-SUBSTITUTED PYRROLE-2­ CARBONITRILES TO PRODUCE BIARYLS WYETH (US) 2005-11-10 WO disclosed
US-20050239779-A1 Cyanopyrrole-containing cyclic carbamate and thiocarbamate biaryls and methods for preparing the same WYETH (US) 2005-10-27 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 (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-20050239779-A1 Cyanopyrrole-containing cyclic carbamate and thiocarbamate biaryls and methods for preparing the same CBR3, MMAB, CTH MCL1 2582/4885DAO 629/4885HDAC8 1437/4885
US-20090054663-A1 COUPLING PROCESS FOR GENERATING REACTIVE BORON-CONTAINING DERIVATIVES OF N-SUBSTITUTED PYRROLE-2-CARBONITRILES TO PRODUCE BIARYLS BOLA2; BOLA2B, BRI3BP, BROX MCL1 2502/4885DAO 1233/4885HDAC8 3607/4885
US-20080221160-A1 SULFONYLATED HETEROCYCLES USEFUL FOR MODULATION OF THE PROGESTERONE RECEPTOR GNRHR, FSHR, PRLHR MCL1 2021/4885DAO 3727/4885HDAC8 1512/4885
US-20120016118-A1 CYANOPYRROLE CONTAINING CYCLIC CARBAMATE AND THIOCARBAMATE BIARYLS AND METHODS FOR PREPARING THE SAME CBR3, CTH, MMAB MCL1 2097/4885DAO 583/4885HDAC8 1392/4885
US-20100234422-A1 Sulfonylated Heterocycles Useful for Modulation of the Progesterone Receptor GNRHR, FSHR, PRLHR MCL1 2021/4885DAO 3727/4885HDAC8 1512/4885
US-20050272702-A1 Coupling process for generating reactive boron-containing derivatives of N-substituted pyrrole-2-carbonitriles to produce biaryls BOLA2; BOLA2B, BRI3BP, BROX MCL1 2502/4885DAO 1233/4885HDAC8 3607/4885
US-20090306371-A1 CYANOPYRROLE CONTAINING CYCLIC CARBAMATE AND THIOCARBAMATE BIARYLS AND METHODS FOR PREPARING THE SAME CBR3, CTH, MMAB MCL1 2174/4885DAO 578/4885HDAC8 1387/4885

“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.