SCHEMBL31182984

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

nearest known ligand 0.69

Predicted protein targets (top 4)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	14/20	0.69

▸	CALCA	P06881	2/20	0.60

▸	GLP1R	P43220	2/20	0.59

▸	GCGR	P47871	2/20	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
SCHEMBL31307176	0.89	CXCR4 (0.65)	CXCR4CALCAGLP1RGCGR
SCHEMBL30658403	0.89	CXCR4 (0.71)	CXCR4GLP1R
SCHEMBL31182822	0.89	NPY2R (0.68)	CXCR4GLP1R
SCHEMBL29949577	0.88	CXCR4 (0.69)	CXCR4GLP1RGCGR
SCHEMBL30658327	0.88	GLP1R (0.69)	CXCR4GLP1RGCGR
SCHEMBL31020887	0.88	CXCR4 (0.68)	CXCR4GLP1RGCGR
SCHEMBL31182825	0.88	IL23R (0.65)	CXCR4GLP1RGCGR
SCHEMBL30471490	0.88	GLP1R (0.67)	CXCR4GLP1RGCGR
SCHEMBL30658352	0.88	CXCR4 (0.71)	CXCR4GLP1R
SCHEMBL31457380	0.88	CXCR4 (0.70)	CXCR4GLP1RGCGR

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