SCHEMBL31182554

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(C)C)C(=O)O

nearest known ligand 0.72

Predicted protein targets (top 12)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	5/20	0.72

▸	F2	P00734	4/20	0.67

▸	HCRTR1	O43613	1/20	0.65

▸	HCRTR2	O43614	1/20	0.65

▸	CCKBR	P32239	2/20	0.64

▸	GLP1R	P43220	2/20	0.64

▸	CRHR1	P34998	1/20	0.61

▸	CRHR2	Q13324	1/20	0.61

▸	NPY2R	P49146	3/20	0.59

▸	NPY4R	P50391	3/20	0.59

▸	NPY5R	Q15761	3/20	0.59

▸	NPY1R	P25929	2/20	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
SCHEMBL30925872	0.92	CALCR (0.77)	CALCRF2HCRTR1HCRTR2CCKBR
SCHEMBL30576931	0.91	F2 (0.73)	CALCRF2HCRTR1HCRTR2CCKBR
SCHEMBL30432393	0.91	F2 (0.72)	CALCRF2HCRTR1HCRTR2CCKBR
SCHEMBL30498570	0.91	CALCR (0.80)	CALCRF2HCRTR1HCRTR2CCKBR
SCHEMBL31182689	0.91	CALCR (0.68)	CALCRF2HCRTR1HCRTR2CCKBR
SCHEMBL30726594	0.89	CALCR (0.73)	CALCRF2HCRTR1HCRTR2CCKBR
SCHEMBL31182527	0.89	CALCR (0.74)	CALCRF2HCRTR1HCRTR2CCKBR
SCHEMBL31182519	0.89	CALCR (0.68)	CALCRF2NPY2RNPY4RNPY5R
SCHEMBL31182671	0.89	CALCR (0.70)	CALCRF2HCRTR1HCRTR2CCKBR
SCHEMBL31000925	0.89	CALCR (0.76)	CALCRF2HCRTR1HCRTR2CCKBR

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