SCHEMBL31182597

CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O

nearest known ligand 0.67

Predicted protein targets (top 14)

	gene	UniProt	supporting neighbours	confidence
▸	KEAP1	Q14145	1/20	0.63

▸	OPRM1	P35372	2/20	0.62

▸	OPRD1	P41143	2/20	0.62

▸	OPRK1	P41145	2/20	0.62

▸	TFPI	P10646	4/20	0.62

▸	NPY2R	P49146	7/20	0.61

▸	NPY4R	P50391	7/20	0.61

▸	NPY5R	Q15761	7/20	0.61

▸	NPY1R	P25929	5/20	0.61

▸	NMUR2	Q9GZQ4	3/20	0.60

▸	NMUR1	Q9HB89	3/20	0.60

▸	RAMP3	O60896	1/20	0.60

▸	CALCR	P30988	1/20	0.60

▸	KDM1A	O60341	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
SCHEMBL31182850	0.91	TFPI (0.63)	KEAP1TFPINPY2RNPY4RNPY5R
SCHEMBL30658196	0.90	NPY2R (0.62)	TFPINPY2RNPY4RNPY5RNPY1R
SCHEMBL31182662	0.89	NPY2R (0.68)	KEAP1TFPINPY2RNPY4RNPY5R
SCHEMBL30495778	0.89	NPY2R (0.69)	KEAP1TFPINPY2RNPY4RNPY5R
SCHEMBL30658272	0.89	NPY2R (0.61)	TFPINPY2RNPY4RNPY5RNPY1R
SCHEMBL30495653	0.89	CALCR (0.66)	TFPINPY2RNPY4RNPY5RNPY1R
SCHEMBL29410232	0.89	KEAP1 (0.67)	KEAP1TFPINPY2RNPY4RNPY5R
SCHEMBL31474428	0.88	RAMP3 (0.67)	KEAP1TFPINPY2RNPY4RNPY5R
SCHEMBL30495648	0.88	RAMP3 (0.67)	KEAP1TFPINPY2RNPY4RNPY5R
SCHEMBL31694487	0.88	KEAP1 (0.68)	KEAP1OPRM1OPRD1OPRK1TFPI

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