SCHEMBL995726

SCHEMBL995726

COC(=O)C(C)c1cc[c]cc1

nearest known ligand 0.58

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HPGD P15428 1/20 0.46
PTGS2 P35354 2/20 0.46
PTGS1 P23219 1/20 0.46
MT-CO2 P00403 1/20 0.43
KMT2A Q03164 1/20 0.42
CXCR1 P25024 1/20 0.37
CXCR2 P25025 1/20 0.37
TDP1 Q9NUW8 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
ALDH1A1 P00352 1/20 0.35
ESR1 P03372 1/20 0.35
ESR2 Q92731 1/20 0.35
CYP19A1 P11511 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.34

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
Water SCHEMBL27319076 0.82 PTGS2 (0.65) HPGDPTGS2PTGS1KMT2AL3MBTL1
SCHEMBL1196986 0.81 TSHR (0.40) HPGDPTGS2KMT2ATDP1ALDH1A1
SCHEMBL11130803 0.79 HPGD (0.53) HPGDPTGS2PTGS1MT-CO2KMT2A
SCHEMBL183940 0.79 KMT2A (0.67) HPGDPTGS2PTGS1KMT2AL3MBTL1
SCHEMBL5544986 0.79 KMT2A (0.67) HPGDPTGS2PTGS1KMT2AL3MBTL1
SCHEMBL5537242 0.79 KMT2A (0.67) HPGDPTGS2PTGS1KMT2AL3MBTL1
SCHEMBL12896284 0.79 HPGD (0.53) HPGDPTGS2PTGS1MT-CO2KMT2A
SCHEMBL6615625 0.78 KMT2A (0.41) PTGS2PTGS1MT-CO2KMT2AALDH1A1
Hydrochloric Acid SCHEMBL15391936 0.78 PTGS2 (0.65) HPGDPTGS2PTGS1KMT2ATDP1
SCHEMBL1747458 0.78 ESR1 (0.56) HPGDPTGS2PTGS1MT-CO2KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2456435-B1 HETEROARYL BENZAMIDES, COMPOSITIONS AND METHODS OF USE UNIV LELAND STANFORD JUNIOR (US) 2015-06-24 EP claimed
US-20120225862-A1 HETEROARYL BENZAMIDES, COMPOSITIONS AND METHODS OF USE AUCKLAND UNIVSERVICES LIMITED (NZ) 2012-09-06 US claimed
EP-2456435-A1 HETEROARYL BENZAMIDES, COMPOSITIONS AND METHODS OF USE The Board of Trustees of The Leland Stanford Junior University (US) 2012-05-30 EP claimed
US-20110281821-A9 Modulators of Mitotic Kinases BIOGEN IDEC MA INC. (US) 2011-11-17 US claimed
WO-2011011514-A1 HETEROARYL BENZAMIDES, COMPOSITIONS AND METHODS OF USE THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2011-01-27 WO claimed
US-20100249067-A1 Modulators of Mitotic Kinases BIOGEN IDEC MA INC. (US) 2010-09-30 US claimed
EP-2108020-A2 1-H-PYRAZOLO[3,4B]PYRIMIDINE DERIVATIVES AND THEIR USE AS MODULATORS OF MITOTIC KINASES Biogen Idec MA, Inc. (US) 2009-10-14 EP claimed
WO-2008094602-A2 1-H-PYRAZOLO (3,4B) PYRIMIDINE DERIVATIVES AND THEIR USE AS MODULATORS OF MITOTIC KINASES BIOGEN IDEC MA INC. (US) 2008-08-07 WO claimed
EP-2456435-B1 HETEROARYL BENZAMIDES, COMPOSITIONS AND METHODS OF USE UNIV LELAND STANFORD JUNIOR (US) 2015-06-24 EP disclosed
US-20120225862-A1 HETEROARYL BENZAMIDES, COMPOSITIONS AND METHODS OF USE AUCKLAND UNIVSERVICES LIMITED (NZ) 2012-09-06 US disclosed
EP-0733626-B1 N-(Benzofuranazyl)-arylsulphonamides and their analogues useful as endothelin-receptor-antagonists MERCK PATENT GMBH (DE) 1999-01-13 EP disclosed
US-5726194-A Endothelin receptor antagonists MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1998-03-10 US disclosed
EP-0733626-A1 N-(Benzofuranazyl)-arylsulphonamides and their analogues useful as endothelin-receptor-antagonists MERCK PATENT GmbH (DE) 1996-09-25 EP 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-20120225862-A1 HETEROARYL BENZAMIDES, COMPOSITIONS AND METHODS OF USE BRDT, NISCH, PAICS HPGD 1962/4885PTGS2 2059/4885PTGS1 3501/4885
US-20100249067-A1 Modulators of Mitotic Kinases BUB1, BUB1B, CDK1 HPGD 2322/4885PTGS2 3773/4885PTGS1 2804/4885
US-20110281821-A9 Modulators of Mitotic Kinases BUB1, BUB1B, CDK1 HPGD 2322/4885PTGS2 3773/4885PTGS1 2804/4885

“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.