SCHEMBL8065654

Cc1nc(S(=O)(=O)N(C(=O)[C@H]2NC(C)(C)CS2)[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)c[nH]1.Cn1ccc(S(=O)(=O)N(C(=O)[C@@H]2CCCN2)[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)n1.Cn1ccc(S(=O)(=O)N(C(=O)[C@@H]2CCCN2)[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)n1

nearest known ligand 0.34

Predicted protein targets (top 13)

	gene	UniProt	supporting neighbours	confidence
▸	P2RX7	Q99572	1/20	0.34

▸	ITGB1	P05556	3/20	0.31

▸	ITGA4	P13612	3/20	0.31

▸	ITGB7	P26010	3/20	0.31

▸	ALDH1A1	P00352	1/20	0.31

▸	CYP1A2	P05177	1/20	0.31

▸	CYP3A4	P08684	1/20	0.31

▸	CYP2C9	P11712	1/20	0.31

▸	TSHR	P16473	1/20	0.31

▸	MAPK1	P28482	1/20	0.31

▸	CYP2C19	P33261	1/20	0.31

▸	SMN1; SMN2	Q16637	1/20	0.31

▸	HSD17B10	Q99714	1/20	0.31

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
SCHEMBL4425462	0.90	P2RX7 (0.40)	P2RX7ITGB1ITGA4ITGB7ALDH1A1
SCHEMBL3851899	0.83	P2RX7 (0.38)	P2RX7ITGB1ITGA4ITGB7ALDH1A1
SCHEMBL3853401	0.81	KDM4E (0.35)	P2RX7ALDH1A1CYP1A2CYP2C9TSHR
SCHEMBL3853158	0.81	P2RX7 (0.39)	P2RX7ITGB1ITGA4ITGB7ALDH1A1
SCHEMBL5189897	0.79	HSD17B10 (0.45)	P2RX7ITGB1ITGA4ITGB7ALDH1A1
SCHEMBL3851048	0.77	P2RX7 (0.39)	P2RX7ALDH1A1CYP1A2CYP3A4CYP2C9
SCHEMBL3849517	0.77	KDM4E (0.34)	P2RX7ALDH1A1CYP1A2CYP2C9TSHR
SCHEMBL3850986	0.74	ITGB1 (0.32)	ITGB1ITGA4
SCHEMBL4413794	0.72	ALDH1A1 (0.36)	P2RX7ALDH1A1CYP1A2CYP2C9TSHR
SCHEMBL3850149	0.72	HSD17B10 (0.42)	P2RX7ALDH1A1CYP1A2CYP3A4CYP2C9

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.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
EP-1000051-A1	CARBAMYLOXY COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4	Elan Pharmaceuticals, Inc. (US)	2000-05-17	—	—	EP	disclosed
WO-1999006390-A1	CARBAMYLOXY COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4	ELAN PHARMACEUTICALS, INC. (US)	1999-02-11	—	—	WO	disclosed