SCHEMBL3900221

SCHEMBL3900221

COC(=O)/C(=C\c1ccc(C#N)cc1OCCNC(=O)c1ccc(C(=O)N2CCCC2)cc1)NC(C)=O

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
F10 P00742 2/20 0.44
F2 P00734 1/20 0.43
CDK1 P06493 3/20 0.41
ADORA2A P29274 4/20 0.39
CXCR3 P49682 1/20 0.38
FASN P49327 4/20 0.37
KDM1A O60341 1/20 0.37
DRD3 P35462 1/20 0.37
HPGD P15428 1/20 0.36
HSD17B10 Q99714 1/20 0.36
ACACB O00763 2/20 0.36
EGLN1 Q9GZT9 1/20 0.36

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
SCHEMBL3900223 1.00 F10 (0.44) F10F2CDK1ADORA2ACXCR3
SCHEMBL3903206 0.91 CDK1 (0.39) F10CDK1DRD3HSD17B10EGLN1
SCHEMBL3903208 0.91 CDK1 (0.39) F10CDK1DRD3HSD17B10EGLN1
SCHEMBL3903021 0.86 F10 (0.48) F10F2CDK1ADORA2ACXCR3
SCHEMBL3903019 0.81 F10 (0.46) F10F2CDK1ADORA2ACXCR3
SCHEMBL3899270 0.81 GPR119 (0.48) F10F2
SCHEMBL3899273 0.81 GPR119 (0.48) F10F2
SCHEMBL3894603 0.81 RORC (0.40) CDK1
SCHEMBL3894607 0.81 RORC (0.40) CDK1
Trifluoroacetic Acid SCHEMBL3898215 0.80 CDK1 (0.38) F10F2CDK1EGLN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0976722-B1 BENZAMIDINE DERIVATIVES AJINOMOTO KK (JP) 2009-03-11 EP disclosed
US-7396844-B1 Benzamidine derivatives AJINOMOTO CO., INC. (JP) 2008-07-08 US disclosed