SCHEMBL9057780

SCHEMBL9057780

O=C([C@H](CCCNc1ncc[nH]1)N(Nc1cccc2ccccc12)S(=O)(=O)c1ccccc1)N1CCCCC1

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 7/20 0.39
ITGAV P06756 7/20 0.39
ITGA2B P08514 7/20 0.39
F2 P00734 3/20 0.37
FNTA P49354 2/20 0.34
FNTB P49356 2/20 0.34
LMNA P02545 1/20 0.33
KDM4E B2RXH2 1/20 0.33
GAA P10253 1/20 0.33
MAPT P10636 1/20 0.33
ATM Q13315 1/20 0.33
SCN9A Q15858 1/20 0.33
MMP1 P03956 1/20 0.33
MMP2 P08253 1/20 0.33
MMP3 P08254 1/20 0.33
MMP8 P22894 1/20 0.33
MMP13 P45452 1/20 0.33
TGM2 P21980 1/20 0.33
HRH3 Q9Y5N1 1/20 0.33

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
SCHEMBL9056480 0.76 F2 (0.42) F2MAPT
SCHEMBL9054863 0.73 F2 (0.40) ITGB3ITGAVITGA2BF2LMNA
SCHEMBL9055918 0.71 F2 (0.43) ITGB3ITGAVITGA2BF2MMP1
SCHEMBL9055222 0.70 F2 (0.58) ITGB3ITGAVITGA2BF2
SCHEMBL9056979 0.69 F2 (0.57) ITGB3ITGAVITGA2BF2SCN9A
SCHEMBL9057064 0.68 F2 (0.51) ITGB3ITGAVITGA2BF2GAA
SCHEMBL9055048 0.68 F2 (0.53) ITGB3ITGAVITGA2BF2
SCHEMBL9055067 0.68 F2 (0.75) F2
SCHEMBL9057068 0.67 F2 (0.51) ITGB3ITGAVITGA2BF2
SCHEMBL9054638 0.66 F2 (0.51) ITGB3ITGAVITGA2BF2

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
WO-1996002517-A1 SUBSTITUTED ARYLSULFONAMIDES, THEIR PREPARATION AND USE AS THROMBIN-INHIBITING MEDICAMENTS DR. KARL THOMAE GMBH (DE) 1996-02-01 WO disclosed