SCHEMBL31182508

CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)[C@@H](C)O

nearest known ligand 0.65

Predicted protein targets (top 7)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	6/20	0.59

▸	RAMP3	O60896	6/20	0.56

▸	CALCR	P30988	6/20	0.56

▸	NPY2R	P49146	7/20	0.55

▸	NPY4R	P50391	7/20	0.55

▸	NPY5R	Q15761	7/20	0.55

▸	NPY1R	P25929	5/20	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
SCHEMBL30607357	0.89	NPY2R (0.57)	CXCR4RAMP3CALCRNPY2RNPY4R
SCHEMBL30658199	0.88	NPY2R (0.63)	CXCR4RAMP3CALCRNPY2RNPY4R
SCHEMBL30607285	0.87	CXCR4 (0.58)	CXCR4NPY2RNPY4RNPY5RNPY1R
SCHEMBL29531542	0.87	NPY2R (0.63)	CXCR4CALCRNPY2RNPY4RNPY5R
SCHEMBL30175378	0.86	RAMP3 (0.56)	CXCR4RAMP3CALCRNPY2RNPY4R
SCHEMBL31683295	0.86	NPY2R (0.58)	CXCR4RAMP3CALCRNPY2RNPY4R
SCHEMBL31474426	0.86	RAMP3 (0.61)	CXCR4RAMP3CALCRNPY2RNPY4R
SCHEMBL30428990	0.85	RAMP3 (0.61)	CXCR4RAMP3CALCRNPY2RNPY4R
SCHEMBL29903354	0.85	RAMP3 (0.60)	RAMP3CALCRNPY2RNPY4RNPY5R
SCHEMBL30423163	0.85	RAMP3 (0.60)	RAMP3CALCRNPY2RNPY4RNPY5R

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