SCHEMBL6615317

SCHEMBL6615317

CC(C)C(=S)NC[C@H]1CN(c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)C(=O)O1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
F10 P00742 16/20 0.47
ITGB3 P05106 5/20 0.44
ITGA2B P08514 5/20 0.44
PRSS1 P07477 3/20 0.44
PRSS2 P07478 3/20 0.44
PRSS3 P35030 3/20 0.44
F2 P00734 1/20 0.44
MAOB P27338 2/20 0.43
LMNA P02545 1/20 0.43
MAOA P21397 1/20 0.43
PTGS1 P23219 1/20 0.43
CALML3 P27482 1/20 0.43
SDHA P31040 1/20 0.43
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42

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
SCHEMBL7712803 1.00 F10 (0.47) F10ITGB3ITGA2BPRSS1PRSS2
SCHEMBL7712596 0.92 F10 (0.47) F10ITGB3ITGA2BPRSS1PRSS2
SCHEMBL7712593 0.92 F10 (0.47) F10ITGB3ITGA2BPRSS1PRSS2
SCHEMBL7710525 0.92 F10 (0.47) F10ITGB3ITGA2BPRSS1PRSS2
SCHEMBL7710529 0.92 F10 (0.47) F10ITGB3ITGA2BPRSS1PRSS2
SCHEMBL7704335 0.90 F10 (0.46) F10ITGB3ITGA2BPRSS1PRSS2
SCHEMBL7704340 0.90 F10 (0.46) F10ITGB3ITGA2BPRSS1PRSS2
SCHEMBL7709983 0.89 F10 (0.45) F10ITGB3ITGA2BPRSS1PRSS2
SCHEMBL7704165 0.89 F10 (0.47) F10ITGB3ITGA2BPRSS1PRSS2
SCHEMBL7704169 0.89 F10 (0.47) F10ITGB3ITGA2BPRSS1PRSS2

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6362189-B1 GRAMNEGATIVE, GRAMPOSITIVE BACTERIA PHARMACIA AND UPJOHN COMPANY 2002-03-26 US claimed
EP-1451164-A2 AMIDE DERIVATIVES HAVING IMPROVED SOLUBILITY PHARMACIA & UPJOHN COMPANY (US) 2004-09-01 EP disclosed
WO-2003006440-A2 AMIDE-CONTAINING COMPOUND HAVING IMPROVED SOLUBILITY AND METHOD OF IMPROVING THE SOLUBILITY OF AN AMIDE-CONTAINING COMPOUND PHARMACIA & UPJOHN COMPANY (US) 2003-01-23 WO disclosed