SCHEMBL31182995

CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)[C@@H](C)O

nearest known ligand 0.63

Predicted protein targets (top 9)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	8/20	0.63

▸	HCRTR1	O43613	1/20	0.58

▸	HCRTR2	O43614	1/20	0.58

▸	F2	P00734	4/20	0.56

▸	NPY2R	P49146	6/20	0.53

▸	NPY4R	P50391	6/20	0.53

▸	NPY5R	Q15761	6/20	0.53

▸	NPY1R	P25929	4/20	0.53

▸	RAMP3	O60896	3/20	0.53

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
SCHEMBL30431873	0.87	CALCR (0.70)	CALCRHCRTR1HCRTR2F2NPY2R
SCHEMBL30432400	0.87	CALCR (0.70)	CALCRHCRTR1HCRTR2F2NPY2R
SCHEMBL30432714	0.86	CALCR (0.67)	CALCRHCRTR1HCRTR2F2NPY2R
SCHEMBL30679585	0.85	CALCR (0.55)	CALCRHCRTR1HCRTR2F2RAMP3
SCHEMBL29416089	0.85	CALCR (0.61)	CALCRHCRTR1HCRTR2F2NPY2R
SCHEMBL30804650	0.85	CALCR (0.72)	CALCRHCRTR1HCRTR2F2NPY2R
SCHEMBL31182855	0.85	CALCR (0.65)	CALCRHCRTR1HCRTR2F2
SCHEMBL30607380	0.85	CALCR (0.63)	CALCRHCRTR1HCRTR2F2NPY2R
SCHEMBL29984028	0.85	CALCR (0.55)	CALCRHCRTR1HCRTR2F2NPY2R
SCHEMBL31182860	0.85	CALCR (0.77)	CALCRHCRTR1HCRTR2F2NPY2R

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