SCHEMBL5609145

SCHEMBL5609145

Cc1nc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)c(Cl)c2)C(=O)OC(C)C)c[nH]1

nearest known ligand 0.42

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 9/20 0.42
ITGB1 P05556 8/20 0.42
ITGB7 P26010 2/20 0.42
TACR1 P25103 5/20 0.37
ITGA2 P17301 1/20 0.35
HCRTR1 O43613 2/20 0.35
HCRTR2 O43614 2/20 0.35
CYP3A4 P08684 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
SCHEMBL3851934 0.86 ITGA4 (0.41) ITGA4ITGB1ITGB7
SCHEMBL6452893 0.86 ITGA4 (0.48) ITGA4ITGB1ITGB7HCRTR1HCRTR2
SCHEMBL4412675 0.85 KDM4E (0.40) ITGA4ITGB1ITGB7
SCHEMBL7390739 0.84 ITGA4 (0.43) ITGA4ITGB1ITGB7ITGA2
SCHEMBL4413756 0.81 ITGB1 (0.53) ITGA4ITGB1ITGB7ITGA2
SCHEMBL5608873 0.81 ITGB1 (0.44) ITGA4ITGB1ITGB7ITGA2
SCHEMBL3859957 0.78 ITGB1 (0.47) ITGA4ITGB1ITGB7TACR1ITGA2
SCHEMBL3852324 0.77 ITGB1 (0.47) ITGA4ITGB1ITGB7ITGA2
SCHEMBL7408832 0.76 ITGB1 (0.47) ITGA4ITGB1ITGB7TACR1ITGA2
SCHEMBL3857293 0.76 ITGB1 (0.45) ITGA4ITGB1ITGB7

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
EP-1592386-A4 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS ELAN PHARM INC (US) 2007-06-13 EP claimed
EP-1592386-A2 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS Elan Pharmaceuticals, Inc. (US) 2005-11-09 EP claimed
WO-2004066931-A2 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS ELAN PHARMACEUTICALS INC. (US) 2004-08-12 WO claimed