SCHEMBL9701528

SCHEMBL9701528

O=C(O)C(S)CCc1nc2ccc(Cl)nc2n1Cc1ccc(Br)cc1F

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TRAP1 Q12931 5/20 0.43
HSP90B1 P14625 3/20 0.43
TBXA2R P21731 2/20 0.42
HSP90AA1 P07900 2/20 0.41
AKR1B1 P15121 6/20 0.40
AKR1A1 P14550 1/20 0.40
HSP90AB1 P08238 1/20 0.39
ALOX5AP P20292 3/20 0.37
AGTR1 P30556 1/20 0.36
AGTR2 P50052 1/20 0.36
ENPP2 Q13822 1/20 0.36
MEN1 O00255 1/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2C9 P11712 1/20 0.36
KMT2A Q03164 1/20 0.36
HSD17B10 Q99714 1/20 0.36
TP53 P04637 1/20 0.34

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
SCHEMBL9701300 0.89 TRAP1 (0.41) TRAP1HSP90B1TBXA2RHSP90AA1AKR1B1
SCHEMBL9683452 0.85 TBXA2R (0.43) TRAP1HSP90B1TBXA2RHSP90AA1AKR1B1
SCHEMBL9700055 0.77 TRAP1 (0.48) TRAP1HSP90B1TBXA2RHSP90AA1AKR1B1
SCHEMBL9681413 0.75 TBXA2R (0.41) TRAP1HSP90B1TBXA2RHSP90AA1AKR1B1
SCHEMBL9701533 0.72 CTSG (0.42) TRAP1HSP90B1TBXA2RHSP90AA1AKR1B1
SCHEMBL9701302 0.67 PTGDR2 (0.45) TRAP1HSP90B1TBXA2RHSP90AA1AKR1B1
SCHEMBL9699122 0.66 TP53 (0.58) TBXA2RALOX5APAGTR1AGTR2MEN1
SCHEMBL9699166 0.65 TBXA2R (0.72) TBXA2RAGTR1AGTR2
SCHEMBL9683183 0.61 MAPT (0.62) TBXA2RAGTR1AGTR2MEN1CYP1A2
SCHEMBL9683456 0.61 CTSG (0.42) TRAP1HSP90B1TBXA2RHSP90AA1AKR1B1

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
US-5124336-A Cardiovascular disorders LABORATOIRES UPSA (FR) 1992-06-23 US disclosed