SCHEMBL31182904

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

nearest known ligand 0.65

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	NMUR2	Q9GZQ4	5/20	0.65

▸	NMUR1	Q9HB89	5/20	0.65

▸	RAMP3	O60896	4/20	0.64

▸	CALCR	P30988	4/20	0.64

▸	CXCR4	P61073	2/20	0.61

▸	NPY2R	P49146	7/20	0.57

▸	NPY4R	P50391	7/20	0.57

▸	NPY5R	Q15761	7/20	0.57

▸	NPY1R	P25929	5/20	0.57

▸	TFPI	P10646	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
SCHEMBL29561936	0.90	NMUR2 (0.64)	NMUR2NMUR1RAMP3CALCRCXCR4
SCHEMBL31121841	0.89	NMUR2 (0.68)	NMUR2NMUR1RAMP3CALCRCXCR4
SCHEMBL31182739	0.89	NMUR2 (0.61)	NMUR2NMUR1RAMP3CALCRCXCR4
SCHEMBL30495655	0.89	NMUR2 (0.64)	NMUR2NMUR1RAMP3CALCRCXCR4
SCHEMBL31182912	0.88	NPY2R (0.66)	NMUR2NMUR1CALCRNPY2RNPY4R
SCHEMBL30824301	0.88	NPY2R (0.63)	NMUR2NMUR1RAMP3CALCRCXCR4
SCHEMBL29939144	0.87	NPY2R (0.58)	NMUR2NMUR1RAMP3CALCRNPY2R
SCHEMBL30753756	0.87	NMUR2 (0.61)	NMUR2NMUR1RAMP3CALCRCXCR4
SCHEMBL17722486	0.87	TFPI (0.66)	NMUR2NMUR1RAMP3CALCRCXCR4
SCHEMBL30895016	0.87	RAMP3 (0.64)	NMUR2NMUR1RAMP3CALCRNPY2R

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