SCHEMBL31182499

CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O

nearest known ligand 0.63

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	1/20	0.60

▸	NPY1R	P25929	1/20	0.60

▸	NPY2R	P49146	1/20	0.60

▸	NPY4R	P50391	1/20	0.60

▸	NPY5R	Q15761	1/20	0.60

▸	GLP1R	P43220	12/20	0.58

▸	GCGR	P47871	3/20	0.58

▸	CALCR	P30988	3/20	0.58

▸	CXCL8	P10145	2/20	0.57

▸	GIPR	P48546	6/20	0.57

▸	CCKBR	P32239	1/20	0.57

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
SCHEMBL30576993	0.89	CXCR4 (0.61)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31182666	0.88	CXCR4 (0.68)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30607355	0.87	CALCR (0.65)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30181709	0.87	GLP1R (0.73)	GLP1RGCGRCALCRGIPR
SCHEMBL30485798	0.87	GLP1R (0.73)	GLP1RGCGRCALCRGIPR
SCHEMBL30181569	0.87	GLP1R (0.73)	GLP1RGCGRCALCRGIPR
SCHEMBL31182837	0.86	CXCR4 (0.67)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31182557	0.86	KEAP1 (0.61)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31119411	0.86	C5AR1 (0.61)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL29707518	0.86	C5AR1 (0.61)	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