SCHEMBL2645338

SCHEMBL2645338

CCS(=O)(=O)c1ccc(Oc2cc(Oc3cccc(F)c3F)c3nc(-c4ccccn4)[nH]c3c2)cn1

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CBFB Q13951 7/20 0.45
ALDH1A1 P00352 1/20 0.42
TP53 P04637 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
HPGD P15428 1/20 0.42
ALOX15 P16050 1/20 0.42
CYP2C19 P33261 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
HSD17B10 Q99714 1/20 0.42
GCK P35557 12/20 0.41
RUNX1 Q01196 1/20 0.38
FFAR1 O14842 1/20 0.38

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
SCHEMBL2644582 0.92 CBFB (0.44) CBFBALDH1A1TP53CYP3A4CYP2D6
SCHEMBL2644460 0.92 CBFB (0.44) CBFBALDH1A1TP53CYP3A4CYP2D6
SCHEMBL2646807 0.91 GCK (0.36) CBFBALDH1A1TP53CYP3A4CYP2D6
SCHEMBL2644104 0.91 CBFB (0.43) CBFBALDH1A1TP53CYP3A4CYP2D6
SCHEMBL2646321 0.91 CBFB (0.43) CBFBALDH1A1TP53CYP3A4CYP2D6
SCHEMBL2646007 0.90 CBFB (0.42) CBFBALDH1A1TP53CYP3A4CYP2D6
SCHEMBL2644519 0.87 CBFB (0.45) CBFBALDH1A1TP53CYP3A4CYP2D6
SCHEMBL2645885 0.86 GCK (0.40) CBFBALDH1A1TP53CYP3A4CYP2D6
SCHEMBL2645339 0.86 GCK (0.52) CBFBGCK
SCHEMBL2645048 0.86 GCK (0.37) CBFBCYP3A4CYP2C19GCK

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-1702919-B1 NOVEL 2-HETEROARYL-SUBSTITUTED BENZIMIDAZOLE DERIVATIVE MSD KK (JP) 2012-05-30 EP disclosed
EP-1702919-A1 NOVEL 2-HETEROARYL-SUBSTITUTED BENZIMIDAZOLE DERIVATIVE BANYU PHARMACEUTICAL CO., LTD. (JP) 2006-09-20 EP disclosed