SCHEMBL5318757

O=C(Nc1ccc(C[C@H](NC(=O)C2C(C3CCCCC3)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)OC(=O)[C@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)NC(=O)[C@H]2[C@H](C3CCCCC3)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1)c1c(Cl)cncc1Cl

nearest known ligand 0.62

Predicted protein targets (top 3)

	gene	UniProt	supporting neighbours	confidence
▸	ITGA4	P13612	19/20	0.62

▸	ITGB1	P05556	11/20	0.62

▸	CYP3A4	P08684	1/20	0.48

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
SCHEMBL6301114	0.93	ITGA4 (0.68)	ITGA4ITGB1
SCHEMBL5203528	0.93	ITGA4 (0.68)	ITGA4ITGB1
SCHEMBL6301118	0.93	ITGA4 (0.68)	ITGA4ITGB1
SCHEMBL5203536	0.93	ITGA4 (0.68)	ITGA4ITGB1
SCHEMBL5314406	0.93	ITGA4 (0.68)	ITGA4ITGB1
SCHEMBL7133142	0.89	ITGA4 (0.64)	ITGA4ITGB1CYP3A4
SCHEMBL6477907	0.87	ITGA4 (0.69)	ITGA4ITGB1
SCHEMBL6476751	0.87	ITGA4 (0.69)	ITGA4ITGB1
SCHEMBL6487038	0.87	ITGA4 (0.69)	ITGA4ITGB1
SCHEMBL7747276	0.87	ITGA4 (0.69)	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.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
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