SCHEMBL31182850

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

nearest known ligand 0.72

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	TFPI	P10646	6/20	0.63

▸	NPY2R	P49146	8/20	0.61

▸	NPY4R	P50391	8/20	0.61

▸	NPY5R	Q15761	8/20	0.61

▸	NPY1R	P25929	6/20	0.61

▸	KEAP1	Q14145	1/20	0.61

▸	KDM1A	O60341	3/20	0.60

▸	MAOB	P27338	1/20	0.59

▸	KDM5A	P29375	1/20	0.59

▸	KDM1B	Q8NB78	1/20	0.59

▸	CXCR4	P61073	1/20	0.58

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
SCHEMBL31182597	0.91	KEAP1 (0.63)	TFPINPY2RNPY4RNPY5RNPY1R
SCHEMBL30495778	0.91	NPY2R (0.69)	TFPINPY2RNPY4RNPY5RNPY1R
SCHEMBL30358165	0.89	KDM1A (0.61)	TFPINPY2RNPY4RNPY5RNPY1R
SCHEMBL30432093	0.89	NPY2R (0.62)	TFPINPY2RNPY4RNPY5RNPY1R
SCHEMBL31182662	0.89	NPY2R (0.68)	TFPINPY2RNPY4RNPY5RNPY1R
SCHEMBL31222180	0.89	TFPI (0.61)	TFPINPY2RNPY4RNPY5RNPY1R
SCHEMBL29652676	0.88	TFPI (0.61)	TFPINPY2RNPY4RNPY5RNPY1R
SCHEMBL31182776	0.88	NPY2R (0.64)	TFPINPY2RNPY4RNPY5RNPY1R
SCHEMBL31474428	0.88	RAMP3 (0.67)	TFPINPY2RNPY4RNPY5RNPY1R
SCHEMBL30495653	0.88	CALCR (0.66)	TFPINPY2RNPY4RNPY5RNPY1R

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