SCHEMBL9701302

SCHEMBL9701302

CCOC(=O)CCCSc1nc2ccc(Cl)nc2n1Cc1ccc(Br)cc1F

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 4/20 0.45
TRAP1 Q12931 3/20 0.38
HSP90B1 P14625 2/20 0.38
ALDH1A1 P00352 3/20 0.37
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
HSP90AA1 P07900 1/20 0.36
ATM Q13315 1/20 0.36
ALOX5AP P20292 2/20 0.35
MAPT P10636 3/20 0.35
TBXA2R P21731 2/20 0.35
KDM4E B2RXH2 1/20 0.35
HPGD P15428 1/20 0.35
HTT P42858 1/20 0.35
HSD17B10 Q99714 1/20 0.35
AKR1A1 P14550 1/20 0.35
AKR1B1 P15121 1/20 0.35
PPOX P50336 1/20 0.35

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
SCHEMBL9701533 0.88 CTSG (0.42) TRAP1HSP90B1MEN1KMT2AHSP90AA1
SCHEMBL9681415 0.87 PTGDR2 (0.43) PTGDR2TRAP1HSP90B1ALDH1A1HSP90AA1
SCHEMBL9701300 0.75 TRAP1 (0.41) TRAP1HSP90B1HSP90AA1ALOX5APMAPT
SCHEMBL9683456 0.74 CTSG (0.42) TRAP1HSP90B1MEN1KMT2AHSP90AA1
SCHEMBL9700055 0.71 TRAP1 (0.48) TRAP1HSP90B1HSP90AA1ALOX5APMAPT
SCHEMBL16334449 0.70 CYP1A2 (0.40) PTGDR2ALDH1A1KMT2AMAPTHPGD
SCHEMBL30350667 0.70 CYP1A2 (0.40) PTGDR2ALDH1A1KMT2AMAPTHPGD
SCHEMBL9699191 0.70 PTGDR2 (0.66) PTGDR2MEN1KMT2ATBXA2R
SCHEMBL9700228 0.69 ALDH1A1 (0.60) PTGDR2ALDH1A1ATMMAPTTBXA2R
SCHEMBL9581575 0.69 TBXA2R (0.58) PTGDR2TBXA2R

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