SCHEMBL31182569

CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O)C(C)C

nearest known ligand 0.61

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	6/20	0.61

▸	CRHR1	P34998	1/20	0.58

▸	CRHR2	Q13324	1/20	0.58

▸	F2	P00734	4/20	0.55

▸	NMBR	P28336	1/20	0.53

▸	GRPR	P30550	1/20	0.53

▸	HCRTR1	O43613	1/20	0.53

▸	HCRTR2	O43614	1/20	0.53

▸	KEAP1	Q14145	2/20	0.50

▸	GLP1R	P43220	1/20	0.50

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
SCHEMBL31168217	0.89	CALCR (0.65)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL29949408	0.88	GLP1R (0.67)	KEAP1GLP1R
SCHEMBL31182880	0.87	CALCR (0.67)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL30168694	0.87	KEAP1 (0.59)	F2KEAP1GLP1R
SCHEMBL30435764	0.86	CALCR (0.66)	CALCRCRHR1CRHR2F2HCRTR1
SCHEMBL29836301	0.85	KEAP1 (0.57)	CALCRF2HCRTR1HCRTR2KEAP1
SCHEMBL30168757	0.84	KEAP1 (0.55)	F2KEAP1GLP1R
SCHEMBL30168770	0.84	F2 (0.58)	F2KEAP1GLP1R
SCHEMBL31514352	0.83	BECN1 (0.56)	F2HCRTR1HCRTR2KEAP1
SCHEMBL30168706	0.83	KEAP1 (0.57)	CALCRF2HCRTR1HCRTR2KEAP1

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