SCHEMBL7708045

CN1CCC(Oc2ccc(C[C@H](NC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)CC1.CN1CCN(C(=O)Oc2ccc(C[C@@H](C(=O)O)N(Cc3ccccc3)C(=O)[C@@H]3CCC(=O)N3)cc2)CC1

nearest known ligand 0.45

Predicted protein targets (top 9)

	gene	UniProt	supporting neighbours	confidence
▸	ITGB1	P05556	11/20	0.45

▸	ITGA4	P13612	11/20	0.45

▸	ITGB7	P26010	1/20	0.43

▸	CAPN1	P07384	4/20	0.38

▸	ALDH1A1	P00352	1/20	0.35

▸	CYP2D6	P10635	1/20	0.35

▸	CYP2C9	P11712	1/20	0.35

▸	TSHR	P16473	1/20	0.35

▸	CYP2C19	P33261	1/20	0.35

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
SCHEMBL5163629	0.82	ITGB1 (0.63)	ITGB1ITGA4ITGB7CAPN1
SCHEMBL5679526	0.81	ITGB1 (0.61)	ITGB1ITGA4CAPN1
SCHEMBL5164693	0.76	ITGB1 (0.53)	ITGB1ITGA4ITGB7CAPN1
SCHEMBL5679375	0.75	CACNA1B (0.55)	ITGB1ITGA4ITGB7CAPN1
Lithium Ion SCHEMBL5200346	0.75	CAPN1 (0.53)	ITGB1ITGA4CAPN1ALDH1A1CYP2D6
SCHEMBL5679790	0.74	CAPN1 (0.54)	ITGB1ITGA4CAPN1
SCHEMBL5679669	0.71	ITGB1 (0.63)	ITGB1ITGA4CAPN1ALDH1A1CYP2D6
SCHEMBL5163953	0.70	ITGB1 (0.50)	ITGB1ITGA4CAPN1ALDH1A1CYP2D6
SCHEMBL5164182	0.69	ITGB1 (0.74)	ITGB1ITGA4CAPN1
SCHEMBL5165158	0.69	ITGB1 (0.74)	ITGB1ITGA4CAPN1

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
US-6407066-B1	Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4	ELAN PHARMACEUTICALS, INC.	2002-06-18	—	—	US	claimed