SCHEMBL31182771

CSCC[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)[C@@H](C)O

nearest known ligand 0.62

Predicted protein targets (top 15)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	13/20	0.62

▸	C5AR1	P21730	1/20	0.58

▸	KEAP1	Q14145	1/20	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

▸	MC4R	P32245	1/20	0.55

▸	MC5R	P33032	1/20	0.55

▸	MC3R	P41968	1/20	0.55

▸	MC1R	Q01726	1/20	0.55

▸	CTSL	P07711	1/20	0.55

▸	CTSH	P09668	1/20	0.55

▸	CTSS	P25774	1/20	0.55

▸	CTSK	P43235	1/20	0.55

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
SCHEMBL30607350	0.90	CXCR4 (0.62)	CXCR4C5AR1MC4RMC5RMC3R
SCHEMBL30567307	0.90	NPY1R (0.67)	CXCR4KEAP1NPY1RNPY2RNPY4R
SCHEMBL31182943	0.89	CXCR4 (0.64)	CXCR4KEAP1NPY1RNPY2RNPY4R
SCHEMBL31020887	0.89	CXCR4 (0.68)	CXCR4KEAP1NPY1RNPY2RNPY4R
SCHEMBL30768184	0.89	KISS1R (0.63)	CXCR4C5AR1KEAP1NPY1RNPY2R
SCHEMBL30567243	0.88	APLNR (0.58)	C5AR1NPY1RNPY2RNPY4RNPY5R
SCHEMBL31307176	0.87	CXCR4 (0.65)	CXCR4KEAP1NPY1RNPY2RNPY4R
SCHEMBL31482959	0.87	CXCR4 (0.67)	CXCR4C5AR1NPY1RNPY2RNPY4R
SCHEMBL30666394	0.86	CXCR4 (0.63)	CXCR4C5AR1NPY1RNPY2RNPY4R
SCHEMBL30843899	0.86	CXCR4 (0.63)	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-20240350475-A1	TRIGONELLINE MITIGATES CARDIOMYOPATHY CAUSED BY SARS-COV-2 SPIKE PROTEIN UNDER OBESITY	UNIVERSITY OF SOUTH CAROLINA (US)	2024-10-24	—	—	US	disclosed