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SCHEMBL4596439

SCHEMBL4596439

CC(C)(C)OC(=O)N(C(=O)[C@@H]1C[C@@H](SC2CCCC2)CN1)[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O

nearest known ligand 0.43

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 20/20 0.43
▸ ITGA4 P13612 20/20 0.43

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
Hydrochloric Acid SCHEMBL4313669 0.79 ITGA4 (0.58) ITGB1ITGA4
Hydrochloric Acid SCHEMBL4313677 0.79 ITGA4 (0.58) ITGB1ITGA4
SCHEMBL4309587 0.79 ITGA4 (0.51) ITGB1ITGA4
SCHEMBL4309592 0.79 ITGA4 (0.51) ITGB1ITGA4
SCHEMBL8257088 0.76 ITGA4 (0.49) ITGB1ITGA4
SCHEMBL4303349 0.71 ITGA4 (0.53) ITGB1ITGA4
SCHEMBL4303353 0.71 ITGA4 (0.53) ITGB1ITGA4
SCHEMBL2880989 0.67 ITGB1 (0.74) ITGB1ITGA4
SCHEMBL13932617 0.67 CYP3A4 (0.51) ITGB1ITGA4
SCHEMBL3165698 0.66 CTSC (0.43) —

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-1874757-A1 VLA-4 ANTAGONISTS Merck & Co., Inc. (US) 2008-01-09 — — EP disclosed
WO-2006113199-A1 VLA-4 ANTAGONISTS MERCK & CO., INC. (US) 2006-10-26 — — WO disclosed