SCHEMBL31182727

CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)O

nearest known ligand 0.65

Predicted protein targets (top 16)

	gene	UniProt	supporting neighbours	confidence
▸	KDM1A	O60341	3/20	0.65

▸	HCRTR1	O43613	1/20	0.63

▸	HCRTR2	O43614	1/20	0.63

▸	CALCR	P30988	4/20	0.63

▸	MAOB	P27338	1/20	0.62

▸	KDM5A	P29375	1/20	0.62

▸	KDM1B	Q8NB78	1/20	0.62

▸	CXCR4	P61073	2/20	0.61

▸	NPY2R	P49146	3/20	0.59

▸	NPY4R	P50391	3/20	0.59

▸	NPY5R	Q15761	3/20	0.59

▸	NPY1R	P25929	2/20	0.59

▸	F2	P00734	2/20	0.59

▸	NMUR2	Q9GZQ4	1/20	0.59

▸	NMUR1	Q9HB89	1/20	0.59

▸	TFPI	P10646	3/20	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
SCHEMBL29463759	0.91	KDM1A (0.61)	KDM1ACALCRMAOBKDM5AKDM1B
SCHEMBL9613935	0.91	CXCR4 (0.61)	KDM1AHCRTR1HCRTR2CALCRCXCR4
SCHEMBL29575208	0.90	CALCR (0.74)	HCRTR1HCRTR2CALCRNPY2RNPY4R
SCHEMBL29463740	0.90	MC4R (0.62)	KDM1ACXCR4NPY2RNPY4RNPY5R
SCHEMBL29463762	0.89	MC4R (0.61)	KDM1ACXCR4NPY2RNPY4RNPY5R
SCHEMBL31182574	0.88	CALCR (0.63)	KDM1AHCRTR1HCRTR2CALCRMAOB
SCHEMBL31182874	0.88	MAPK8 (0.66)	KDM1AHCRTR1HCRTR2CALCRNPY2R
SCHEMBL31167611	0.88	CALCR (0.71)	CALCRNPY2RNPY4RNPY5RNPY1R
SCHEMBL29812571	0.88	CALCR (0.71)	HCRTR1HCRTR2CALCRCXCR4NPY2R
SCHEMBL1371717	0.87	KDM1A (0.71)	KDM1AMAOBKDM5AKDM1BCXCR4

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