Sugi Predict

Sugi Predict / Compounds / SCHEMBL6156097

SCHEMBL6156097

SCHEMBL6156097

COC(=O)[C@H](CNC(=O)N1CCC(CCOC(=O)N2CCN(c3ccncc3)CC2)CC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

nearest known ligand 0.42

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ITGA4 P13612 17/20 0.42
▸ ITGB1 P05556 16/20 0.42
▸ ITGB7 P26010 1/20 0.39
▸ ITGA2 P17301 1/20 0.38
▸ HCRTR1 O43613 1/20 0.38
▸ HCRTR2 O43614 1/20 0.38

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
SCHEMBL6149727 0.94 ITGA4 (0.44) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6402116 0.94 ITGA4 (0.44) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6149008 0.90 ITGB1 (0.46) ITGA4ITGB1ITGB7ITGA2HCRTR1
SCHEMBL6149013 0.90 ITGB1 (0.46) ITGA4ITGB1ITGB7ITGA2HCRTR1
SCHEMBL6152677 0.88 ITGB1 (0.45) ITGA4ITGB1ITGB7ITGA2HCRTR1
SCHEMBL6149763 0.85 ITGB1 (0.43) ITGA4ITGB1ITGB7ITGA2HCRTR1
SCHEMBL6401304 0.84 ITGA4 (0.49) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6401299 0.84 ITGA4 (0.49) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6152295 0.84 ITGB1 (0.48) ITGA4ITGB1ITGB7ITGA2
SCHEMBL6152300 0.84 ITGB1 (0.48) ITGA4ITGB1ITGB7ITGA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1495044-A1 HETEROCYCLIC AMIDES WITH ALPHA-4 INTEGRIN ANTAGONIST ACTIVITY J. Uriach y Compania S.A. (ES) 2005-01-12 — — EP disclosed
WO-2003084984-A1 HETEROCYCLIC AMIDES WITH ALPHA-4 INTEGRIN ANTAGONIST ACTIVITY J. URIACH Y COMPANIA S.A. (ES) 2003-10-16 — — WO disclosed