SCHEMBL31182483

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

nearest known ligand 0.71

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	5/20	0.71

▸	CRHR1	P34998	1/20	0.66

▸	CRHR2	Q13324	1/20	0.66

▸	F2	P00734	4/20	0.66

▸	HCRTR1	O43613	1/20	0.61

▸	HCRTR2	O43614	1/20	0.61

▸	GLP1R	P43220	1/20	0.59

▸	NPY2R	P49146	5/20	0.58

▸	NPY4R	P50391	5/20	0.58

▸	NPY5R	Q15761	5/20	0.58

▸	NPY1R	P25929	3/20	0.58

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
SCHEMBL29767110	0.91	CALCR (0.82)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL30495661	0.90	F2 (0.70)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL31182830	0.90	CALCR (0.72)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL30607310	0.89	CALCR (0.66)	CALCRCRHR1CRHR2F2GLP1R
SCHEMBL30436192	0.89	CALCR (0.71)	CALCRCRHR1CRHR2F2GLP1R
SCHEMBL30932076	0.89	CALCR (0.82)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL30434989	0.88	CALCR (0.75)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL29949630	0.88	CALCR (0.74)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL30432942	0.88	CALCR (0.68)	CALCRCRHR1CRHR2GLP1RNPY2R
SCHEMBL31182887	0.88	CALCR (0.76)	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