SCHEMBL3722080

SCHEMBL3722080

COc1ccc(Oc2ccc(N(C)C(=O)C3(NC(=O)Oc4cncnc4)CC3)nc2)c(Br)c1

nearest known ligand 0.33

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
VNN1 O95497 1/20 0.33
FAAH O00519 3/20 0.32
TRPV1 Q8NER1 2/20 0.32
GRM5 P41594 1/20 0.32
ALDH1A1 P00352 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
SCHEMBL3795493 0.88 GAA (0.34) VNN1FAAHTRPV1
SCHEMBL3724203 0.88 VNN1 (0.32) VNN1FAAHTRPV1GRM5
SCHEMBL3724234 0.84 GRM5 (0.35) VNN1FAAHGRM5
SCHEMBL3725823 0.82 ABL1 (0.38) FAAHTRPV1
SCHEMBL3722860 0.82 GAA (0.33) VNN1FAAHTRPV1GRM5
SCHEMBL3722413 0.80 CACNA1I (0.37) VNN1FAAHTRPV1
SCHEMBL3725902 0.80 CACNA1I (0.37) VNN1FAAHTRPV1
SCHEMBL3727401 0.80 MAPK8 (0.33) VNN1FAAHTRPV1GRM5
SCHEMBL3725887 0.74 MAPK10 (0.31)
SCHEMBL185885 0.74 FAAH (0.35) FAAHTRPV1GRM5ALDH1A1

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
WO-2010097373-A1 COMPOUNDS FOR USE AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 WO disclosed