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SCHEMBL8269708

SCHEMBL8269708

CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C[C@@H](N2CCCC(F)(F)C2)CN1S(=O)(=O)c1cc(F)cc(F)c1

nearest known ligand 0.69

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ ITGA4 P13612 19/20 0.69
▸ ITGB1 P05556 11/20 0.69
▸ CYP3A4 P08684 1/20 0.57

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
SCHEMBL13197867 1.00 ITGA4 (0.69) ITGA4ITGB1CYP3A4
SCHEMBL13197848 0.89 ITGA4 (0.86) ITGA4ITGB1CYP3A4
SCHEMBL2882022 0.89 ITGA4 (0.86) ITGA4ITGB1CYP3A4
SCHEMBL14407685 0.86 ITGA4 (0.86) ITGA4ITGB1CYP3A4
SCHEMBL13197859 0.86 ITGA4 (0.86) ITGA4ITGB1CYP3A4
SCHEMBL13206487 0.86 ITGA4 (0.86) ITGA4ITGB1CYP3A4
SCHEMBL14407690 0.86 ITGA4 (0.86) ITGA4ITGB1CYP3A4
SCHEMBL13197854 0.86 ITGA4 (0.86) ITGA4ITGB1CYP3A4
SCHEMBL13913389 0.85 ITGA4 (0.74) ITGA4ITGB1CYP3A4
SCHEMBL4316893 0.85 ITGA4 (0.74) ITGA4ITGB1CYP3A4

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
US-7776891-B2 VLA-4 antagonists MERCK SHARP & DOHME CORP. (US) 2010-08-17 — — US disclosed
EP-1781686-B1 VLA-4 ANTAGONISTS MERCK & CO INC (US) 2009-05-06 — — EP disclosed
WO-2006023396-A2 VLA-4 ANTAGONISTS MERCK & CO., INC. (US) 2006-03-02 — — WO disclosed