SCHEMBL3710178

SCHEMBL3710178

CC(C)(C)OC(=O)C(CCC(F)(F)F)c1ccc(CBr)cc1

nearest known ligand 0.44

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
AAK1 Q2M2I8 1/20 0.44
ESR1 P03372 3/20 0.35
ESR2 Q92731 3/20 0.35
APP P05067 1/20 0.33
PTGS1 P23219 1/20 0.32
PTGS2 P35354 1/20 0.32
LMNA P02545 1/20 0.31
KMT2A Q03164 1/20 0.31
CES2 O00748 1/20 0.30
CES1 P23141 1/20 0.30
AKT1 P31749 1/20 0.30
CYP4F2 P78329 1/20 0.30
CYP4A11 Q02928 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
SCHEMBL28001493 0.90 AAK1 (0.43) AAK1ESR1ESR2APPPTGS1
SCHEMBL28001494 0.85 AAK1 (0.45) AAK1ESR1ESR2APPPTGS1
SCHEMBL516832 0.85 AAK1 (0.47) AAK1APPLMNAKMT2A
SCHEMBL3696345 0.82 APP (0.35) AAK1ESR1ESR2APPPTGS1
SCHEMBL1245785 0.81 APP (0.36) ESR1ESR2APPPTGS1PTGS2
SCHEMBL517437 0.80 PTGS1 (0.43) ESR1ESR2PTGS1PTGS2LMNA
SCHEMBL1820503 0.78 LMNA (0.42) AAK1ESR1ESR2APPLMNA
SCHEMBL5216265 0.77 APP (0.45) ESR1APPPTGS1PTGS2LMNA
SCHEMBL3702565 0.76 AAK1 (0.35) AAK1APPLMNA
SCHEMBL3694372 0.74 CYP3A4 (0.38) ESR1ESR2APPLMNAKMT2A

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
US-8987256-B2 Oxo-heterocyclic substituted carboxylic acid derivatives and the use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-03-24 US disclosed
US-8987256-B2 Oxo-heterocyclic substituted carboxylic acid derivatives and the use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-03-24 US disclosed
EP-2406215-B1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER IP GMBH (DE) 2014-04-16 EP disclosed
EP-2406215-B1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER IP GMBH (DE) 2014-04-16 EP disclosed
US-8642592-B2 Oxo-heterocyclically substituted alkyl carboxylic acids and use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-02-04 US disclosed
US-8642592-B2 Oxo-heterocyclically substituted alkyl carboxylic acids and use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-02-04 US disclosed
EP-2268625-B1 OXO-HETEROCYCLIC SUBSTITUTED CARBOXYLIC ACID DERIVATES AND THE USE THEREOF Bayer Pharma AG (DE) 2012-05-16 EP disclosed
US-20120028971-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-02-02 US disclosed
US-20120028971-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-02-02 US disclosed
US-20110034450-A1 OXO-HETEROCYCLIC SUBSTITUTED CARBOXYLIC ACID DERIVATIVES AND THE USE THEREOF BAYER SCHERING PHARMA AKTIEGESELLSCHAFT (DE) 2011-02-10 US disclosed
US-20110034450-A1 OXO-HETEROCYCLIC SUBSTITUTED CARBOXYLIC ACID DERIVATIVES AND THE USE THEREOF BAYER SCHERING PHARMA AKTIEGESELLSCHAFT (DE) 2011-02-10 US disclosed
WO-2010102717-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-09-16 WO disclosed
WO-2009127338-A1 OXO-HETEROCYCLIC SUBSTITUTED CARBOXYLIC ACID DERIVATES AND THE USE THEREOF BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2009-10-22 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 (2 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-20110034450-A1 OXO-HETEROCYCLIC SUBSTITUTED CARBOXYLIC ACID DERIVATIVES AND THE USE THEREOF OTC, PC, HCAR2 AAK1 3468/4885ESR1 2082/4885ESR2 958/4885
US-20120028971-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF AADAC, OTC, HCAR2 AAK1 2712/4885ESR1 2368/4885ESR2 1048/4885

“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.