SCHEMBL8772498

SCHEMBL8772498

COc1ccc(C[S+]([O-])C2CC(=O)N2CCCCCCc2ccc(F)cc2)cc1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.39
MEN1 O00255 3/20 0.38
KMT2A Q03164 3/20 0.38
ALDH1A1 P00352 3/20 0.38
GAA P10253 2/20 0.38
NPSR1 Q6W5P4 1/20 0.38
KCNA5 P22460 2/20 0.38
KCNH2 Q12809 2/20 0.38
POLB P06746 1/20 0.37
TP53 P04637 1/20 0.37
THRB P10828 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
MAPT P10636 3/20 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
SCHEMBL8772552 0.90 KMT2A (0.41) KMT2AALDH1A1GAAKCNA5KCNH2
SCHEMBL8772402 0.87 HTR2A (0.43) MEN1KMT2AALDH1A1GAA
SCHEMBL8443006 0.84 POLB (0.41) HTTALDH1A1POLB
SCHEMBL8553197 0.81 HTR2A (0.40) HTTMEN1KMT2AALDH1A1NPSR1
SCHEMBL8439618 0.80 GSK3A (0.43) MEN1KMT2ATP53
SCHEMBL8772475 0.79 FAAH (0.42) MEN1KMT2ATP53
SCHEMBL8772509 0.77 TSHR (0.44) MEN1KMT2AALDH1A1POLBMAPT
SCHEMBL8772398 0.77 GSK3A (0.39) HTTMEN1KMT2AALDH1A1NPSR1
SCHEMBL8772533 0.76 KCNA5 (0.42) HTTMEN1KMT2AALDH1A1GAA
SCHEMBL8554624 0.76 MAPT (0.39) HTTMEN1KMT2AALDH1A1GAA

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
EP-0799200-A1 SUBSTITUTED AZETIDIN-2-ONES FOR TREATMENT OF ATHEROSCLEROSIS SMITHKLINE BEECHAM PLC (GB) 1997-10-08 EP claimed