SCHEMBL31182562

CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)O

nearest known ligand 0.73

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	6/20	0.73

▸	CRHR1	P34998	1/20	0.68

▸	CRHR2	Q13324	1/20	0.68

▸	F2	P00734	4/20	0.66

▸	HCRTR1	O43613	1/20	0.65

▸	HCRTR2	O43614	1/20	0.65

▸	CCKBR	P32239	2/20	0.61

▸	GLP1R	P43220	2/20	0.61

▸	OPRM1	P35372	2/20	0.59

▸	OPRD1	P41143	2/20	0.59

▸	OPRK1	P41145	2/20	0.59

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
SCHEMBL31232532	0.91	CALCR (0.77)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL31182761	0.90	CALCR (0.67)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL30176423	0.90	CALCR (0.68)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL30432381	0.90	CALCR (0.65)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL30598141	0.90	CALCR (0.76)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL30431912	0.90	CALCR (0.72)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL30658230	0.89	CALCR (0.79)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL30428637	0.89	CALCR (0.66)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL30432393	0.89	F2 (0.72)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL29811060	0.89	CALCR (0.66)	CALCRCRHR1CRHR2F2HCRTR1

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