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Sugi Predict / Compounds / SCHEMBL5201792

SCHEMBL5201792

SCHEMBL5201792

C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)nc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)nc1)C(=O)O

nearest known ligand 0.56

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ ITGA4 P13612 20/20 0.56
▸ ITGB1 P05556 13/20 0.56

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
SCHEMBL6295393 0.96 ITGA4 (0.60) ITGA4ITGB1
SCHEMBL5200719 0.87 ITGA4 (0.61) ITGA4ITGB1
SCHEMBL5203897 0.82 ITGA4 (0.65) ITGA4ITGB1
SCHEMBL5203904 0.82 ITGA4 (0.65) ITGA4ITGB1
SCHEMBL5239254 0.81 ITGA4 (0.58) ITGA4ITGB1
SCHEMBL5200985 0.81 ITGA4 (0.57) ITGA4ITGB1
SCHEMBL6295400 0.80 ITGA4 (0.58) ITGA4ITGB1
SCHEMBL5206536 0.79 ITGA4 (0.60) ITGA4ITGB1
SCHEMBL5204130 0.79 ITGA4 (0.57) ITGA4ITGB1
SCHEMBL6296771 0.79 ITGA4 (0.70) ITGA4ITGB1

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-1389200-A4 SUBSTITUTED N-ARYLSULFONYL-PROLINE DERIVATIVES AS POTENT CELL ADHESION INHIBITORS MERCK & CO INC (US) 2007-03-28 — — EP disclosed
EP-1389200-A1 SUBSTITUTED N-ARYLSULFONYL-PROLINE DERIVATIVES AS POTENT CELL ADHESION INHIBITORS Merck & Co., Inc. (US) 2004-02-18 — — EP disclosed
WO-2002074761-A1 SUBSTITUTED N-ARYLSULFONYL-PROLINE DERIVATIVES AS POTENT CELL ADHESION INHIBITORS MERCK & CO., INC. (US) 2002-09-26 — — WO disclosed