SCHEMBL31182663

CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

nearest known ligand 0.66

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	3/20	0.63

▸	CRHR1	P34998	1/20	0.63

▸	CRHR2	Q13324	1/20	0.63

▸	GLP1R	P43220	8/20	0.63

▸	CCKBR	P32239	1/20	0.62

▸	PTH1R	Q03431	1/20	0.62

▸	VIPR1	P32241	3/20	0.62

▸	VIPR2	P41587	3/20	0.61

▸	KEAP1	Q14145	1/20	0.60

▸	TFPI	P10646	1/20	0.59

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
SCHEMBL30176478	0.95	PTH1R (0.62)	CALCRCRHR1CRHR2GLP1RCCKBR
SCHEMBL29628084	0.95	CALCR (0.66)	CALCRCRHR1CRHR2GLP1RCCKBR
SCHEMBL29628017	0.95	CALCR (0.66)	CALCRCRHR1CRHR2GLP1RCCKBR
SCHEMBL29628152	0.94	CALCR (0.66)	CALCRCRHR1CRHR2GLP1RCCKBR
SCHEMBL15787075	0.94	CALCR (0.64)	CALCRCRHR1CRHR2GLP1RCCKBR
SCHEMBL29750818	0.94	CALCR (0.66)	CALCRCRHR1CRHR2GLP1RCCKBR
SCHEMBL4380506	0.94	GLP1R (0.62)	CALCRCRHR1CRHR2GLP1RCCKBR
SCHEMBL30432505	0.93	GLP1R (0.66)	CALCRCRHR1CRHR2GLP1RCCKBR
SCHEMBL25303269	0.93	CALCR (0.66)	CALCRCRHR1CRHR2GLP1RCCKBR
SCHEMBL29628018	0.93	CALCR (0.66)	CALCRCRHR1CRHR2GLP1RCCKBR

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