SCHEMBL10071814

SCHEMBL10071814

COc1ccc(Nc2ccc(CNC(=O)[C@]3(NC(=O)c4cncnc4)CCOC3)cc2)c(C(F)(F)F)c1

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 2/20 0.44
PTK2 Q05397 1/20 0.38
BTK Q06187 1/20 0.37
EPHX2 P34913 8/20 0.37
CNR2 P34972 1/20 0.36
HPGDS O60760 1/20 0.36
PPARA Q07869 1/20 0.36
MAPT P10636 1/20 0.35
P2RX7 Q99572 1/20 0.35
PPARG P37231 3/20 0.34
ALDH1A1 P00352 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
SCHEMBL10070600 0.92 PTK2 (0.39) BDKRB1PTK2BTKEPHX2CNR2
SCHEMBL11908533 0.91 BDKRB1 (0.43) BDKRB1PTK2BTKEPHX2CNR2
SCHEMBL10070739 0.91 BDKRB1 (0.43) BDKRB1PTK2BTKEPHX2CNR2
SCHEMBL10070609 0.91 BDKRB1 (0.37) BDKRB1PTK2BTKEPHX2CNR2
SCHEMBL10070590 0.91 EPHX2 (0.40) BDKRB1EPHX2P2RX7PPARG
SCHEMBL10070595 0.90 EPHX2 (0.39) BDKRB1EPHX2P2RX7PPARG
SCHEMBL2813417 0.89 BDKRB1 (0.41) BDKRB1PTK2CNR2ALDH1A1
SCHEMBL13165676 0.89 BDKRB1 (0.44) BDKRB1EPHX2HPGDSMAPTP2RX7
SCHEMBL13165642 0.89 BDKRB1 (0.44) BDKRB1EPHX2HPGDSMAPTP2RX7
SCHEMBL16404395 0.89 BDKRB1 (0.44) BDKRB1HPGDSMAPTALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8937073-B2 Disubstituted tetrahydrofuranyl compounds and their use as B1-receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-01-20 US disclosed
EP-2606042-B1 DISUBSTITUTED TETRAHYDROFURANYL COMPOUNDS AS BRADYKININ B1 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2014-09-03 EP disclosed
WO-2012022795-A1 DISUBSTITUTED TETRAHYDOFURANYL COMPOUNDS AS ANTAGONISTS OF THE BRADYKININ B1 RECEPTOR BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-23 WO disclosed