SCHEMBL31182932

CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O

nearest known ligand 0.75

Predicted protein targets (top 8)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	5/20	0.75

▸	CRHR1	P34998	1/20	0.64

▸	CRHR2	Q13324	1/20	0.64

▸	GLP1R	P43220	10/20	0.62

▸	GCGR	P47871	8/20	0.62

▸	HCRTR1	O43613	1/20	0.61

▸	HCRTR2	O43614	1/20	0.61

▸	GIPR	P48546	5/20	0.61

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
SCHEMBL31182467	0.91	CALCR (0.73)	CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL29767063	0.91	CALCR (0.79)	CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL31168252	0.91	CALCR (0.73)	CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL30884870	0.90	CALCR (0.75)	CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL30607310	0.90	CALCR (0.66)	CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL31182808	0.90	CALCR (0.69)	CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL30658226	0.90	CALCR (0.77)	CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL31182535	0.90	CALCR (0.72)	CALCRCRHR1CRHR2GLP1RGCGR
SCHEMBL29593747	0.89	CALCR (0.81)	CALCRCRHR1CRHR2GLP1RHCRTR1
SCHEMBL31006042	0.89	CALCR (0.74)	CALCRCRHR1CRHR2GLP1RGCGR

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