SCHEMBL31182544

CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O

nearest known ligand 0.69

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	NPY1R	P25929	1/20	0.69

▸	NPY2R	P49146	1/20	0.69

▸	NPY4R	P50391	1/20	0.69

▸	NPY5R	Q15761	1/20	0.69

▸	CXCR4	P61073	5/20	0.68

▸	KEAP1	Q14145	2/20	0.68

▸	GLP1R	P43220	10/20	0.67

▸	GCGR	P47871	2/20	0.65

▸	GIPR	P48546	2/20	0.65

▸	ECE1	P42892	1/20	0.63

▸	MUS81	Q96NY9	1/20	0.63

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
SCHEMBL31182815	0.94	NPY2R (0.73)	NPY1RNPY2RNPY4RNPY5RCXCR4
SCHEMBL31182745	0.94	NPY1R (0.71)	NPY1RNPY2RNPY4RNPY5RCXCR4
SCHEMBL31182720	0.93	NPY2R (0.69)	NPY1RNPY2RNPY4RNPY5RCXCR4
SCHEMBL30429341	0.93	GLP1R (0.68)	NPY1RNPY2RNPY4RNPY5RCXCR4
SCHEMBL30658244	0.92	NPY2R (0.76)	NPY1RNPY2RNPY4RNPY5RGLP1R
SCHEMBL29949636	0.92	NPY1R (0.71)	NPY1RNPY2RNPY4RNPY5RCXCR4
SCHEMBL31182766	0.92	PTH1R (0.73)	NPY1RNPY2RNPY4RNPY5RCXCR4
SCHEMBL31182525	0.92	NPY2R (0.67)	NPY1RNPY2RNPY4RNPY5RCXCR4
SCHEMBL29412272	0.91	CXCR4 (0.66)	NPY1RNPY2RNPY4RNPY5RCXCR4
SCHEMBL31182564	0.91	NPY1R (0.70)	NPY1RNPY2RNPY4RNPY5RCXCR4

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