SCHEMBL31182712

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

nearest known ligand 0.69

Predicted protein targets (top 7)

	gene	UniProt	supporting neighbours	confidence
▸	NPY2R	P49146	6/20	0.69

▸	NPY4R	P50391	6/20	0.69

▸	NPY5R	Q15761	6/20	0.69

▸	NPY1R	P25929	4/20	0.69

▸	CXCR4	P61073	9/20	0.64

▸	CALCA	P06881	2/20	0.63

▸	KEAP1	Q14145	1/20	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
SCHEMBL30456690	0.90	NPY2R (0.68)	NPY2RNPY4RNPY5RNPY1RCXCR4
SCHEMBL30862312	0.89	NPY1R (0.66)	NPY2RNPY4RNPY5RNPY1RCXCR4
SCHEMBL31034480	0.89	RAMP3 (0.63)	NPY2RNPY4RNPY5RNPY1RKEAP1
SCHEMBL30423138	0.89	CXCR4 (0.69)	NPY2RNPY4RNPY5RNPY1RCXCR4
SCHEMBL31182815	0.89	NPY2R (0.73)	NPY2RNPY4RNPY5RNPY1RCXCR4
SCHEMBL31154481	0.89	CXCR4 (0.67)	NPY2RNPY4RNPY5RNPY1RCXCR4
SCHEMBL31182610	0.89	NPY2R (0.75)	NPY2RNPY4RNPY5RNPY1RCXCR4
SCHEMBL30887981	0.88	CALCA (0.65)	NPY2RNPY4RNPY5RNPY1RCXCR4
SCHEMBL31182503	0.88	NPY2R (0.72)	NPY2RNPY4RNPY5RNPY1RCXCR4
SCHEMBL29972944	0.88	NPY1R (0.69)	NPY2RNPY4RNPY5RNPY1RCXCR4

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