SCHEMBL31182865

CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)O

nearest known ligand 0.73

Predicted protein targets (top 16)

	gene	UniProt	supporting neighbours	confidence
▸	MAPK8	P45983	1/20	0.73

▸	MAPK9	P45984	1/20	0.73

▸	MAPK10	P53779	1/20	0.73

▸	NPY2R	P49146	7/20	0.64

▸	NPY4R	P50391	7/20	0.64

▸	NPY5R	Q15761	7/20	0.64

▸	NPY1R	P25929	5/20	0.64

▸	EP300	Q09472	1/20	0.62

▸	HIF1A	Q16665	1/20	0.62

▸	CALCR	P30988	6/20	0.62

▸	KDM1A	O60341	3/20	0.62

▸	KEAP1	Q14145	1/20	0.62

▸	MAOB	P27338	1/20	0.60

▸	KDM5A	P29375	1/20	0.60

▸	KDM1B	Q8NB78	1/20	0.60

▸	RAMP3	O60896	2/20	0.60

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
SCHEMBL30437130	0.90	MAPK8 (0.65)	MAPK8MAPK9MAPK10NPY2RNPY4R
SCHEMBL31000908	0.89	NPY2R (0.72)	MAPK8MAPK9MAPK10NPY2RNPY4R
SCHEMBL30495769	0.89	MAPK8 (0.69)	MAPK8MAPK9MAPK10NPY2RNPY4R
SCHEMBL30485546	0.89	MAPK8 (0.69)	MAPK8MAPK9MAPK10NPY2RNPY4R
SCHEMBL29810268	0.89	NPY2R (0.69)	MAPK8MAPK9MAPK10NPY2RNPY4R
SCHEMBL30485541	0.89	MAPK8 (0.68)	MAPK8MAPK9MAPK10NPY2RNPY4R
SCHEMBL31182982	0.88	NPY2R (0.73)	MAPK8MAPK9MAPK10NPY2RNPY4R
SCHEMBL31182939	0.88	MAPK8 (0.73)	MAPK8MAPK9MAPK10NPY2RNPY4R
SCHEMBL30607414	0.88	MAPK8 (0.64)	MAPK8MAPK9MAPK10NPY2RNPY4R
SCHEMBL31182559	0.88	NPY2R (0.69)	MAPK8MAPK9MAPK10NPY2RNPY4R

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