SCHEMBL31182920

CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)C(C)C)C(=O)O

nearest known ligand 0.71

Predicted protein targets (top 14)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	5/20	0.71

▸	CRHR1	P34998	1/20	0.64

▸	CRHR2	Q13324	1/20	0.64

▸	HCRTR1	O43613	1/20	0.58

▸	HCRTR2	O43614	1/20	0.58

▸	F2	P00734	4/20	0.57

▸	NMBR	P28336	1/20	0.56

▸	GRPR	P30550	1/20	0.56

▸	NPY1R	P25929	1/20	0.55

▸	NPY2R	P49146	1/20	0.55

▸	NPY4R	P50391	1/20	0.55

▸	NPY5R	Q15761	1/20	0.55

▸	GLP1R	P43220	3/20	0.55

▸	CCKBR	P32239	2/20	0.55

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
SCHEMBL30658230	0.92	CALCR (0.79)	CALCRCRHR1CRHR2HCRTR1HCRTR2
SCHEMBL30658248	0.90	CALCR (0.72)	CALCRCRHR1CRHR2HCRTR1HCRTR2
SCHEMBL30565140	0.90	CALCR (0.68)	CALCRCRHR1CRHR2GLP1R
SCHEMBL30565138	0.90	CALCR (0.68)	CALCRCRHR1CRHR2GLP1R
SCHEMBL30658304	0.90	CALCR (0.68)	CALCRCRHR1CRHR2NPY1RNPY2R
SCHEMBL30607444	0.89	CALCR (0.68)	CALCRCRHR1CRHR2HCRTR1HCRTR2
SCHEMBL30658270	0.89	CALCR (0.71)	CALCRCRHR1CRHR2NPY1RNPY2R
SCHEMBL30804650	0.89	CALCR (0.72)	CALCRCRHR1CRHR2HCRTR1HCRTR2
SCHEMBL30358171	0.89	CALCR (0.66)	CALCRCRHR1CRHR2NPY1RNPY2R
SCHEMBL30932076	0.88	CALCR (0.82)	CALCRCRHR1CRHR2HCRTR1HCRTR2

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