SCHEMBL31182943

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

nearest known ligand 0.64

Predicted protein targets (top 14)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	4/20	0.64

▸	KEAP1	Q14145	2/20	0.58

▸	NPY1R	P25929	1/20	0.57

▸	NPY2R	P49146	1/20	0.57

▸	NPY4R	P50391	1/20	0.57

▸	NPY5R	Q15761	1/20	0.57

▸	GLP1R	P43220	5/20	0.57

▸	GCGR	P47871	3/20	0.57

▸	CTSL	P07711	3/20	0.57

▸	CTSS	P25774	3/20	0.57

▸	CTSK	P43235	3/20	0.57

▸	CTSH	P09668	1/20	0.57

▸	CALCA	P06881	2/20	0.57

▸	CXCL8	P10145	1/20	0.56

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
SCHEMBL30804655	0.89	CXCR4 (0.66)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31182771	0.89	CXCR4 (0.62)	CXCR4KEAP1NPY1RNPY2RNPY4R
SCHEMBL29697149	0.89	CXCR4 (0.65)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL29742984	0.89	CXCR4 (0.63)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31073511	0.89	CXCR4 (0.61)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL29867926	0.89	CXCR4 (0.65)	CXCR4KEAP1NPY1RNPY2RNPY4R
SCHEMBL30519048	0.88	KISS1R (0.60)	CXCR4KEAP1NPY1RNPY2RNPY4R
SCHEMBL30567307	0.88	NPY1R (0.67)	CXCR4KEAP1NPY1RNPY2RNPY4R
SCHEMBL30437444	0.87	CXCR4 (0.65)	CXCR4KEAP1NPY1RNPY2RNPY4R
SCHEMBL29415999	0.87	NPY1R (0.59)	CXCR4KEAP1NPY1RNPY2RNPY4R

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