SCHEMBL30262115

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C

nearest known ligand 0.63

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	11/20	0.63

▸	CALCA	P06881	2/20	0.57

▸	NPY1R	P25929	1/20	0.56

▸	NPY2R	P49146	1/20	0.56

▸	NPY4R	P50391	1/20	0.56

▸	NPY5R	Q15761	1/20	0.56

▸	IL23R	Q5VWK5	1/20	0.55

▸	KEAP1	Q14145	1/20	0.53

▸	PTH1R	Q03431	1/20	0.53

▸	C5AR1	P21730	1/20	0.53

▸	KISS1R	Q969F8	1/20	0.52

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
SCHEMBL30512621	0.90	CXCR4 (0.64)	CXCR4CALCANPY1RNPY2RNPY4R
SCHEMBL30495697	0.88	NPY1R (0.68)	CXCR4CALCANPY1RNPY2RNPY4R
SCHEMBL30495787	0.88	C5AR1 (0.66)	CXCR4CALCANPY1RNPY2RNPY4R
SCHEMBL30658309	0.88	KEAP1 (0.68)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL29444580	0.87	C5AR1 (0.62)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31182984	0.87	CXCR4 (0.69)	CXCR4CALCA
SCHEMBL29416050	0.86	CXCR4 (0.66)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30646301	0.86	CXCR4 (0.66)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31182589	0.86	NPY1R (0.68)	CXCR4CALCANPY1RNPY2RNPY4R
SCHEMBL29645132	0.86	CXCR4 (0.62)	CXCR4NPY1RNPY2RNPY4RNPY5R

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-20230040544-A1	COMPOSITIONS AND METHODS FOR RESTORING AND MAINTAINING THE DYSTROPHIN-ASSOCIATED PROTEIN COMPLEX (DAPC)	SAREPTA THERAPEUTICS, INC.	2023-02-09	—	—	US	disclosed