SCHEMBL30786584

CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(=O)O

nearest known ligand 0.70

Predicted protein targets (top 13)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	3/20	0.64

▸	NPY1R	P25929	1/20	0.64

▸	NPY2R	P49146	1/20	0.64

▸	NPY4R	P50391	1/20	0.64

▸	NPY5R	Q15761	1/20	0.64

▸	GLP1R	P43220	4/20	0.63

▸	GCGR	P47871	3/20	0.63

▸	CXCL8	P10145	1/20	0.63

▸	IL23R	Q5VWK5	3/20	0.63

▸	CALCR	P30988	3/20	0.62

▸	RAMP3	O60896	1/20	0.62

▸	KEAP1	Q14145	1/20	0.61

▸	KISS1R	Q969F8	2/20	0.60

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
SCHEMBL30786596	1.00	CXCR4 (0.64)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30786581	1.00	CXCR4 (0.65)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL29815129	0.93	KISS1R (0.67)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30578730	0.92	NPY1R (0.70)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30878078	0.92	NPY2R (0.68)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30786585	0.91	KISS1R (0.68)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30878079	0.91	KISS1R (0.65)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31000896	0.90	GLP1R (0.69)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31067646	0.90	NPY1R (0.68)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30436762	0.90	IL23R (0.72)	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 2 patents. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
CN-117815402-A	Coupling medicine of targeting STAT3 protein and application thereof	国家纳米科学中心	2024-04-05	—	—	CN	claimed
CN-117815402-A	Coupling medicine of targeting STAT3 protein and application thereof	国家纳米科学中心	2024-04-05	—	—	CN	disclosed