SCHEMBL31182863

CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

nearest known ligand 0.74

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	C5AR1	P21730	2/20	0.70

▸	GLP1R	P43220	11/20	0.67

▸	GCGR	P47871	8/20	0.67

▸	CXCR4	P61073	5/20	0.65

▸	NPY1R	P25929	1/20	0.64

▸	NPY2R	P49146	1/20	0.64

▸	NPY4R	P50391	1/20	0.64

▸	NPY5R	Q15761	1/20	0.64

▸	CCKBR	P32239	2/20	0.62

▸	GIPR	P48546	5/20	0.60

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
SCHEMBL30658376	0.92	NPY1R (0.70)	GLP1RGCGRNPY1RNPY2RNPY4R
SCHEMBL31148810	0.91	GLP1R (0.68)	C5AR1GLP1RGCGRCXCR4NPY1R
SCHEMBL31182507	0.91	NPY1R (0.72)	C5AR1GLP1RGCGRCXCR4NPY1R
SCHEMBL30721620	0.91	NPY1R (0.72)	GLP1RGCGRNPY1RNPY2RNPY4R
SCHEMBL30721629	0.91	GLP1R (0.70)	C5AR1GLP1RGCGRNPY1RNPY2R
SCHEMBL30721578	0.90	NPY1R (0.71)	GLP1RGCGRNPY1RNPY2RNPY4R
SCHEMBL30721577	0.90	NPY1R (0.71)	GLP1RGCGRNPY1RNPY2RNPY4R
SCHEMBL31182778	0.90	GLP1R (0.68)	C5AR1GLP1RGCGRCXCR4NPY1R
SCHEMBL30721635	0.90	GLP1R (0.70)	C5AR1GLP1RGCGRNPY1RNPY2R
SCHEMBL31183002	0.90	CXCR4 (0.71)	C5AR1GLP1RGCGRCXCR4NPY1R

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