SCHEMBL31183002

CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

nearest known ligand 0.71

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	10/20	0.71

▸	C5AR1	P21730	1/20	0.63

▸	NPY1R	P25929	1/20	0.62

▸	NPY2R	P49146	1/20	0.62

▸	NPY4R	P50391	1/20	0.62

▸	NPY5R	Q15761	1/20	0.62

▸	MC4R	P32245	1/20	0.61

▸	GLP1R	P43220	6/20	0.60

▸	GCGR	P47871	4/20	0.60

▸	CCKBR	P32239	2/20	0.58

▸	GIPR	P48546	1/20	0.58

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
SCHEMBL29416022	0.92	CXCR4 (0.72)	CXCR4C5AR1NPY1RNPY2RNPY4R
SCHEMBL15987247	0.90	CXCR4 (0.81)	CXCR4C5AR1MC4RGLP1RGCGR
SCHEMBL31182507	0.90	NPY1R (0.72)	CXCR4C5AR1NPY1RNPY2RNPY4R
SCHEMBL31182863	0.90	C5AR1 (0.70)	CXCR4C5AR1NPY1RNPY2RNPY4R
SCHEMBL30862329	0.90	CXCR4 (0.69)	CXCR4C5AR1GLP1RGCGR
SCHEMBL31694509	0.89	C5AR1 (0.73)	CXCR4C5AR1MC4RGLP1RGCGR
SCHEMBL31182875	0.89	NPY1R (0.69)	CXCR4C5AR1NPY1RNPY2RNPY4R
SCHEMBL30429341	0.89	GLP1R (0.68)	CXCR4C5AR1NPY1RNPY2RNPY4R
SCHEMBL29750088	0.88	C5AR1 (0.72)	CXCR4C5AR1NPY1RNPY2RNPY4R
SCHEMBL30658220	0.88	GLP1R (0.72)	C5AR1NPY1RNPY2RNPY4RNPY5R

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