SCHEMBL31182874

CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(C)C)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)C(C)C

nearest known ligand 0.66

Predicted protein targets (top 13)

	gene	UniProt	supporting neighbours	confidence
▸	MAPK8	P45983	1/20	0.66

▸	MAPK9	P45984	1/20	0.66

▸	MAPK10	P53779	1/20	0.66

▸	CALCR	P30988	5/20	0.64

▸	HCRTR1	O43613	1/20	0.59

▸	HCRTR2	O43614	1/20	0.59

▸	APLNR	P35414	1/20	0.59

▸	F2	P00734	4/20	0.59

▸	KDM1A	O60341	2/20	0.58

▸	NPY2R	P49146	4/20	0.58

▸	NPY4R	P50391	4/20	0.58

▸	NPY5R	Q15761	4/20	0.58

▸	NPY1R	P25929	3/20	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
SCHEMBL31182872	0.90	CALCR (0.73)	CALCRHCRTR1HCRTR2APLNRF2
SCHEMBL31182976	0.90	CALCR (0.70)	CALCRAPLNRF2NPY2RNPY4R
SCHEMBL29575208	0.89	CALCR (0.74)	MAPK8MAPK9MAPK10CALCRHCRTR1
SCHEMBL30063048	0.89	CALCR (0.75)	CALCRHCRTR1HCRTR2F2NPY2R
SCHEMBL31182803	0.89	CALCR (0.71)	MAPK8MAPK9MAPK10CALCRHCRTR1
SCHEMBL30859188	0.88	CALCR (0.63)	CALCRAPLNR
SCHEMBL30686821	0.88	CALCR (0.75)	CALCRHCRTR1HCRTR2F2NPY2R
SCHEMBL30686831	0.88	CALCR (0.75)	CALCRHCRTR1HCRTR2F2NPY2R
SCHEMBL30686829	0.88	CALCR (0.75)	CALCRHCRTR1HCRTR2F2NPY2R
SCHEMBL30686826	0.88	CALCR (0.75)	CALCRHCRTR1HCRTR2F2NPY2R

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