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SCHEMBL5200870

SCHEMBL5200870

C[C@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)C[C@@H](C#N)CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

nearest known ligand 0.62

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ ITGA4 P13612 20/20 0.62
▸ ITGB1 P05556 9/20 0.53

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
SCHEMBL5200863 1.00 ITGA4 (0.62) ITGA4ITGB1
SCHEMBL5201226 0.90 ITGA4 (0.65) ITGA4ITGB1
SCHEMBL6301335 0.89 ITGA4 (0.70) ITGA4ITGB1
SCHEMBL5204244 0.88 ITGA4 (0.71) ITGA4ITGB1
SCHEMBL5201239 0.88 ITGA4 (0.64) ITGA4ITGB1
SCHEMBL6789475 0.88 ITGA4 (0.71) ITGA4ITGB1
SCHEMBL5321472 0.88 ITGA4 (0.64) ITGA4ITGB1
SCHEMBL5201232 0.88 ITGA4 (0.64) ITGA4ITGB1
SCHEMBL5204031 0.88 ITGA4 (0.67) ITGA4ITGB1
SCHEMBL5201044 0.86 ITGA4 (0.60) 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