SCHEMBL31182846

CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)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](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)[C@@H](C)O

nearest known ligand 0.69

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	NPY2R	P49146	8/20	0.62

▸	NPY4R	P50391	8/20	0.62

▸	NPY5R	Q15761	8/20	0.62

▸	NPY1R	P25929	6/20	0.62

▸	CALCR	P30988	3/20	0.61

▸	APLNR	P35414	1/20	0.61

▸	TFPI	P10646	3/20	0.58

▸	KDM1A	O60341	2/20	0.57

▸	MAPK8	P45983	1/20	0.57

▸	MAPK9	P45984	1/20	0.57

▸	MAPK10	P53779	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
SCHEMBL30437293	0.92	NPY2R (0.63)	NPY2RNPY4RNPY5RNPY1RCALCR
SCHEMBL31182747	0.91	CALCR (0.61)	NPY2RNPY4RNPY5RNPY1RCALCR
SCHEMBL30495756	0.90	CALCR (0.64)	NPY2RNPY4RNPY5RNPY1RCALCR
SCHEMBL30310002	0.89	NPY2R (0.66)	NPY2RNPY4RNPY5RNPY1RCALCR
SCHEMBL31182895	0.89	MAPK8 (0.64)	NPY2RNPY4RNPY5RNPY1RCALCR
SCHEMBL29454812	0.89	CALCR (0.65)	NPY2RNPY4RNPY5RNPY1RCALCR
SCHEMBL29370399	0.89	MAPK8 (0.59)	NPY2RNPY4RNPY5RNPY1RAPLNR
SCHEMBL29523674	0.89	CALCR (0.70)	NPY2RNPY4RNPY5RNPY1RCALCR
SCHEMBL30823265	0.89	CALCR (0.69)	NPY2RNPY4RNPY5RNPY1RCALCR
SCHEMBL30578732	0.89	NPY2R (0.74)	NPY2RNPY4RNPY5RNPY1RCALCR

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