SCHEMBL764501

SCHEMBL764501

C=C(NCc1ccc(Oc2cc(C(=O)OC)ccc2Cl)cc1)C1(NC(=O)c2cncnc2)CC1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 5/20 0.49
MAPK14 Q16539 3/20 0.40
CNR1 P21554 2/20 0.37
PTGDR2 Q9Y5Y4 1/20 0.36
LMNA P02545 1/20 0.36
CYP3A4 P08684 1/20 0.35
LIPG Q9Y5X9 1/20 0.35
ALDH1A1 P00352 1/20 0.35
PTGER4 P35408 2/20 0.35
NAMPT P43490 1/20 0.35
KDM1A O60341 1/20 0.35
HDAC1 Q13547 1/20 0.35
PTGER2 P43116 1/20 0.35

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
SCHEMBL10121373 0.92 BDKRB1 (0.58) BDKRB1MAPK14CNR1PTGDR2LMNA
SCHEMBL765809 0.85 BDKRB1 (0.51) BDKRB1MAPK14CNR1PTGDR2LMNA
SCHEMBL12239081 0.84 BDKRB1 (0.52) BDKRB1MAPK14CNR1PTGDR2LMNA
SCHEMBL12262023 0.84 BDKRB1 (0.55) BDKRB1MAPK14CNR1LMNACYP3A4
SCHEMBL765612 0.83 BDKRB1 (0.45) BDKRB1MAPK14CNR1CYP3A4LIPG
SCHEMBL765558 0.83 BDKRB1 (0.50) BDKRB1MAPK14CNR1PTGDR2LMNA
SCHEMBL765555 0.82 BDKRB1 (0.53) BDKRB1MAPK14CNR1PTGDR2CYP3A4
SCHEMBL765647 0.82 BDKRB1 (0.52) BDKRB1MAPK14CNR1PTGDR2LMNA
SCHEMBL765556 0.81 BDKRB1 (0.51) BDKRB1MAPK14CNR1PTGDR2CYP3A4
SCHEMBL765624 0.81 MAPK14 (0.53) BDKRB1MAPK14LMNACYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2188254-B1 NOVEL BRADYKININ B1-ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2012-03-21 EP disclosed