SCHEMBL31182706

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

nearest known ligand 0.56

Predicted protein targets (top 7)

	gene	UniProt	supporting neighbours	confidence
▸	VIPR2	P41587	6/20	0.56

▸	VIPR1	P32241	4/20	0.56

▸	CALCR	P30988	3/20	0.56

▸	CRHR1	P34998	1/20	0.52

▸	CRHR2	Q13324	1/20	0.52

▸	KEAP1	Q14145	2/20	0.52

▸	GLP1R	P43220	3/20	0.52

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
SCHEMBL30658382	0.93	CALCR (0.67)	VIPR1CALCRCRHR1CRHR2KEAP1
SCHEMBL29528965	0.90	VIPR2 (0.62)	VIPR2VIPR1CALCRCRHR1CRHR2
SCHEMBL7454951	0.89	GLP1R (0.55)	VIPR2VIPR1CALCRCRHR1CRHR2
SCHEMBL7454936	0.89	GLP1R (0.55)	VIPR2VIPR1CALCRCRHR1CRHR2
SCHEMBL29934195	0.89	GLP1R (0.51)	VIPR2VIPR1CALCRKEAP1GLP1R
SCHEMBL30576930	0.89	KEAP1 (0.61)	VIPR2CALCRKEAP1GLP1R
SCHEMBL31295725	0.88	CALCR (0.55)	VIPR2VIPR1CALCRCRHR1CRHR2
SCHEMBL29742728	0.88	VIPR2 (0.57)	VIPR2VIPR1CRHR1CRHR2KEAP1
SCHEMBL31182938	0.88	GLP1R (0.62)	CALCRKEAP1GLP1R
SCHEMBL29416079	0.88	KEAP1 (0.58)	VIPR2VIPR1CALCRKEAP1GLP1R

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