SCHEMBL9683456

SCHEMBL9683456

O=C(O)CCCSc1nc2nc(Cl)ccc2n1Cc1ccc(Br)cc1F

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CTSG P08311 2/20 0.42
CMA1 P23946 2/20 0.42
AKR1B1 P15121 6/20 0.42
AKR1A1 P14550 1/20 0.42
TBXA2R P21731 2/20 0.41
TRAP1 Q12931 4/20 0.39
HSP90B1 P14625 3/20 0.39
SLC22A12 Q96S37 1/20 0.39
HSP90AA1 P07900 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.37
AKR1B10 O60218 1/20 0.36
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2C9 P11712 1/20 0.36
HSD17B10 Q99714 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
SCHEMBL9681415 0.88 PTGDR2 (0.43) AKR1B1AKR1A1TBXA2RTRAP1HSP90B1
SCHEMBL9701533 0.85 CTSG (0.42) CTSGCMA1AKR1B1AKR1A1TBXA2R
SCHEMBL9701302 0.74 PTGDR2 (0.45) AKR1B1AKR1A1TBXA2RTRAP1HSP90B1
SCHEMBL9683452 0.72 TBXA2R (0.43) AKR1B1AKR1A1TBXA2RTRAP1HSP90B1
SCHEMBL9681413 0.68 TBXA2R (0.41) AKR1B1AKR1A1TBXA2RTRAP1HSP90B1
SCHEMBL8876095 0.67 AKR1A1 (0.53) AKR1B1AKR1A1MEN1KMT2ACYP1A2
SCHEMBL9683250 0.67 TBXA2R (0.66) CTSGCMA1TBXA2RL3MBTL1
SCHEMBL9681251 0.66 L3MBTL1 (0.53) CTSGCMA1TBXA2RSLC22A12L3MBTL1
SCHEMBL9683001 0.66 CTSG (0.66) CTSGCMA1TBXA2RL3MBTL1MEN1
SCHEMBL2818682 0.66 PDPK1 (0.56) AKR1B1AKR1A1

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
US-5128359-A Benzimidazole and azabenzimidazole derivatives which are thromboxane receptor antagonists, their methods of preparation LABORATOIRES UPSA (FR) 1992-07-07 US disclosed
US-5021443-A Noval benzimidazole and azabenzimiazole derivatives which are thromboxane receptor antagonists, their methods of preparation and pharmaceutical compositions in which they are present LABORATOIRES UPSA (FR) 1991-06-04 US disclosed