SCHEMBL7102723

CC1(C)[C@@H](C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC[C@@]1(C)C(=O)N1CCOCC1.CC1(C)[C@@H](C(=O)N[C@@H](Cc2ccc(NC(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)C(=O)O)CC[C@@]1(C)C(=O)O.CC1(NC(=O)NC2(C)CC[C@H](C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)C2(C)C)CCC(C(=O)O)C1(C)C.COC(=O)[C@H](Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Cl)cc1)NC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C

nearest known ligand 0.49

Predicted protein targets (top 3)

	gene	UniProt	supporting neighbours	confidence
▸	ITGB1	P05556	20/20	0.49

▸	ITGA4	P13612	20/20	0.49

▸	ITGB7	P26010	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.

Compound	similarity	top predicted	shared targets
SCHEMBL7103673	0.91	ITGB1 (0.59)	ITGB1ITGA4ITGB7
SCHEMBL7103823	0.82	ITGB1 (0.50)	ITGB1ITGA4ITGB7
SCHEMBL7098043	0.82	ITGB1 (0.51)	ITGB1ITGA4
SCHEMBL7103821	0.82	ITGB1 (0.50)	ITGB1ITGA4ITGB7
SCHEMBL7098046	0.82	ITGB1 (0.51)	ITGB1ITGA4
SCHEMBL7098878	0.81	ITGB1 (0.58)	ITGB1ITGA4ITGB7
SCHEMBL7098877	0.81	ITGB1 (0.58)	ITGB1ITGA4ITGB7
SCHEMBL7098699	0.80	ITGB1 (0.59)	ITGB1ITGA4
SCHEMBL7517017	0.80	ITGB1 (0.59)	ITGB1ITGA4
SCHEMBL7098702	0.80	ITGB1 (0.59)	ITGB1ITGA4

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
EP-0991619-B1	INHIBITORS OF ALPHA 4-BETA 1 MEDIATED CELL ADHESION	TANABE SEIYAKU CO (JP)	2003-09-10	—	—	EP	claimed