SCHEMBL31182878

CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O

nearest known ligand 0.72

Predicted protein targets (top 12)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	5/20	0.70

▸	HCRTR1	O43613	1/20	0.64

▸	HCRTR2	O43614	1/20	0.64

▸	NPY2R	P49146	7/20	0.62

▸	NPY4R	P50391	7/20	0.62

▸	NPY5R	Q15761	7/20	0.62

▸	NPY1R	P25929	5/20	0.62

▸	OPRM1	P35372	2/20	0.61

▸	OPRD1	P41143	2/20	0.61

▸	OPRK1	P41145	2/20	0.61

▸	CRHR1	P34998	1/20	0.60

▸	CRHR2	Q13324	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
SCHEMBL31182925	0.94	CALCR (0.68)	CALCRNPY2RNPY4RNPY5RNPY1R
SCHEMBL30567772	0.94	CALCR (0.74)	CALCRHCRTR1HCRTR2NPY2RNPY4R
SCHEMBL31182993	0.94	OPRM1 (0.65)	CALCRNPY2RNPY4RNPY5RNPY1R
SCHEMBL30495668	0.93	CALCR (0.74)	CALCRHCRTR1HCRTR2NPY2RNPY4R
SCHEMBL31656508	0.93	CALCR (0.78)	CALCRHCRTR1HCRTR2NPY2RNPY4R
SCHEMBL30435444	0.92	OPRD1 (0.67)	CALCRNPY2RNPY4RNPY5RNPY1R
SCHEMBL30658358	0.92	CALCR (0.77)	CALCRHCRTR1HCRTR2NPY2RNPY4R
SCHEMBL30429446	0.91	NPY2R (0.65)	CALCRHCRTR1HCRTR2NPY2RNPY4R
SCHEMBL29711789	0.91	NPY2R (0.65)	CALCRNPY2RNPY4RNPY5RNPY1R
SCHEMBL30218807	0.91	NPY2R (0.65)	CALCRNPY2RNPY4RNPY5RNPY1R

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