SCHEMBL31182791

CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O

nearest known ligand 0.71

Predicted protein targets (top 14)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	6/20	0.71

▸	F2	P00734	4/20	0.70

▸	HCRTR1	O43613	1/20	0.63

▸	HCRTR2	O43614	1/20	0.63

▸	NPY1R	P25929	4/20	0.62

▸	EP300	Q09472	1/20	0.62

▸	HIF1A	Q16665	1/20	0.62

▸	CRHR1	P34998	1/20	0.61

▸	CRHR2	Q13324	1/20	0.61

▸	NPY2R	P49146	2/20	0.61

▸	MAPK8	P45983	1/20	0.60

▸	MAPK9	P45984	1/20	0.60

▸	MAPK10	P53779	1/20	0.60

▸	RAMP3	O60896	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
SCHEMBL30607329	0.94	F2 (0.68)	CALCRF2HCRTR1HCRTR2NPY1R
SCHEMBL30721659	0.93	CALCR (0.76)	CALCRF2HCRTR1HCRTR2NPY1R
SCHEMBL30721582	0.93	CALCR (0.76)	CALCRF2HCRTR1HCRTR2NPY1R
SCHEMBL30721584	0.93	CALCR (0.72)	CALCRF2HCRTR1HCRTR2NPY1R
SCHEMBL30932075	0.92	CALCR (0.72)	CALCRF2HCRTR1HCRTR2NPY1R
SCHEMBL31182622	0.92	CALCR (0.72)	CALCRF2NPY1RNPY2R
SCHEMBL30721613	0.92	CALCR (0.76)	CALCRF2HCRTR1HCRTR2NPY1R
SCHEMBL30721550	0.92	CALCR (0.76)	CALCRF2HCRTR1HCRTR2NPY1R
SCHEMBL30721567	0.92	CALCR (0.76)	CALCRF2HCRTR1HCRTR2NPY1R
SCHEMBL30721562	0.92	CALCR (0.76)	CALCRF2HCRTR1HCRTR2NPY1R

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