SCHEMBL31182883

CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CC(=O)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O

nearest known ligand 0.67

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	2/20	0.60

▸	NPY2R	P49146	8/20	0.59

▸	NPY4R	P50391	8/20	0.59

▸	NPY5R	Q15761	8/20	0.59

▸	NPY1R	P25929	6/20	0.59

▸	CALCR	P30988	4/20	0.59

▸	TFPI	P10646	4/20	0.58

▸	MAPK8	P45983	1/20	0.58

▸	MAPK9	P45984	1/20	0.58

▸	MAPK10	P53779	1/20	0.58

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
SCHEMBL31295731	0.91	NPY2R (0.65)	CXCR4NPY2RNPY4RNPY5RNPY1R
SCHEMBL30262148	0.90	MAPK8 (0.60)	NPY2RNPY4RNPY5RNPY1RTFPI
SCHEMBL30658227	0.90	CALCR (0.67)	NPY2RNPY4RNPY5RNPY1RCALCR
SCHEMBL29509548	0.90	TFPI (0.65)	NPY2RNPY4RNPY5RNPY1RCALCR
SCHEMBL30433571	0.90	NPY2R (0.69)	NPY2RNPY4RNPY5RNPY1RCALCR
SCHEMBL30495701	0.89	NPY2R (0.64)	NPY2RNPY4RNPY5RNPY1RTFPI
SCHEMBL30495683	0.89	TFPI (0.62)	CXCR4NPY2RNPY4RNPY5RNPY1R
Sptcipsgqpcpynenccsqsctfkenengntvkrcd SCHEMBL29695388	0.89	NPY2R (0.65)	NPY2RNPY4RNPY5RNPY1RCALCR
Cathelicidin SCHEMBL29350781	0.89	NPY2R (0.65)	NPY2RNPY4RNPY5RNPY1RCALCR
SCHEMBL31183026	0.89	NPY2R (0.64)	NPY2RNPY4RNPY5RNPY1RTFPI

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