SCHEMBL4701238

SCHEMBL4701238

CCCC[C@H](NC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PKM P14618 9/20 0.45
TGM2 P21980 1/20 0.43
ALDH1A1 P00352 5/20 0.43
MAPK1 P28482 2/20 0.43
MEN1 O00255 1/20 0.43
MAPT P10636 1/20 0.43
KMT2A Q03164 1/20 0.43
ITGB3 P05106 3/20 0.40
ITGA2B P08514 3/20 0.40
F2R P25116 1/20 0.39
GAA P10253 2/20 0.38
POLB P06746 1/20 0.38
HPGD P15428 1/20 0.38
NPC1 O15118 1/20 0.37
RAB9A P51151 1/20 0.37
HSD17B10 Q99714 1/20 0.37
USP2 O75604 1/20 0.37
TSHR P16473 1/20 0.37

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
SCHEMBL4698653 0.87 LMNA (0.47) ALDH1A1MAPTITGB3ITGA2BF2R
SCHEMBL4702813 0.86 ALDH1A1 (0.45) ALDH1A1MEN1KMT2AITGB3ITGA2B
SCHEMBL4701810 0.80 ALDH1A1 (0.44) ALDH1A1MEN1MAPTKMT2AITGB3
SCHEMBL4701020 0.79 P2RY12 (0.43) ITGB3ITGA2BGAA
SCHEMBL7900498 0.79 CCR1 (0.46) ITGB3ITGA2BF2RGAA
SCHEMBL4698338 0.79 ALDH1A1 (0.47) ALDH1A1MEN1MAPTKMT2AGAA
SCHEMBL7892913 0.78 ITGB3 (0.40) ALDH1A1ITGB3ITGA2BF2RGAA
SCHEMBL7955769 0.78 HPGD (0.47) ITGB3ITGA2BGAAPOLBHPGD
SCHEMBL7904100 0.78 ITGB3 (0.41) ITGB3ITGA2BF2RGAA
SCHEMBL20530282 0.77 POLB (0.46) KMT2AITGB3ITGA2BGAAPOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1071680-B1 N,N-DISUBSTITUTED AMIDES THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS ENCYSIVE PHARMACEUTICALS INC (US) 2008-07-23 EP claimed
US-6194448-B1 ANTIINFLAMMATORY AGENTS; ASTHMA; RHEUMATIC DISORDERS TEXAS BIOTECHNOLOGY CORPORATION 2001-02-27 US claimed
EP-1071680-B1 N,N-DISUBSTITUTED AMIDES THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS ENCYSIVE PHARMACEUTICALS INC (US) 2008-07-23 EP disclosed
US-6194448-B1 ANTIINFLAMMATORY AGENTS; ASTHMA; RHEUMATIC DISORDERS TEXAS BIOTECHNOLOGY CORPORATION 2001-02-27 US disclosed