SCHEMBL31182880

CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C

nearest known ligand 0.67

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	6/20	0.67

▸	HCRTR1	O43613	1/20	0.63

▸	HCRTR2	O43614	1/20	0.63

▸	CRHR1	P34998	1/20	0.60

▸	CRHR2	Q13324	1/20	0.60

▸	GLP1R	P43220	4/20	0.58

▸	CCKBR	P32239	2/20	0.58

▸	F2	P00734	4/20	0.56

▸	MAPK8	P45983	1/20	0.56

▸	MAPK9	P45984	1/20	0.56

▸	MAPK10	P53779	1/20	0.56

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
SCHEMBL30607385	0.92	CALCR (0.62)	CALCRHCRTR1HCRTR2CRHR1CRHR2
SCHEMBL29811048	0.90	KEAP1 (0.62)	CALCRGLP1R
SCHEMBL30648497	0.89	GLP1R (0.64)	GLP1RCCKBR
SCHEMBL31168217	0.88	CALCR (0.65)	CALCRHCRTR1HCRTR2CRHR1CRHR2
SCHEMBL31182569	0.87	CALCR (0.61)	CALCRHCRTR1HCRTR2CRHR1CRHR2
SCHEMBL30435764	0.87	CALCR (0.66)	CALCRHCRTR1HCRTR2CRHR1CRHR2
SCHEMBL29836301	0.87	KEAP1 (0.57)	CALCRHCRTR1HCRTR2GLP1RF2
SCHEMBL29461471	0.87	KEAP1 (0.56)	CALCRGLP1RMAPK8MAPK9MAPK10
SCHEMBL30607455	0.87	VIPR2 (0.61)	CALCRCRHR1CRHR2GLP1R
SCHEMBL31182803	0.86	CALCR (0.71)	CALCRHCRTR1HCRTR2CRHR1CRHR2

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