SCHEMBL31182953

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

nearest known ligand 0.65

Predicted protein targets (top 16)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	7/20	0.65

▸	MAPK8	P45983	1/20	0.64

▸	MAPK9	P45984	1/20	0.64

▸	MAPK10	P53779	1/20	0.64

▸	APLNR	P35414	2/20	0.60

▸	CRHR1	P34998	1/20	0.56

▸	CRHR2	Q13324	1/20	0.56

▸	KEAP1	Q14145	2/20	0.55

▸	HCRTR1	O43613	1/20	0.55

▸	HCRTR2	O43614	1/20	0.55

▸	GLP1R	P43220	3/20	0.54

▸	RAMP1	O60894	1/20	0.53

▸	RAMP2	O60895	1/20	0.53

▸	RAMP3	O60896	1/20	0.53

▸	CALCRL	Q16602	1/20	0.53

▸	CCKBR	P32239	2/20	0.53

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
SCHEMBL30466120	0.91	CALCR (0.70)	CALCRMAPK8MAPK9MAPK10APLNR
SCHEMBL6437072	0.88	CALCR (0.63)	CALCRAPLNRKEAP1
SCHEMBL31182932	0.87	CALCR (0.75)	CALCRCRHR1CRHR2HCRTR1HCRTR2
SCHEMBL29575208	0.87	CALCR (0.74)	CALCRMAPK8MAPK9MAPK10APLNR
SCHEMBL29742993	0.86	MAPK8 (0.67)	CALCRMAPK8MAPK9MAPK10APLNR
SCHEMBL30436605	0.86	CALCR (0.69)	CALCRMAPK8MAPK9MAPK10CRHR1
SCHEMBL31182874	0.86	MAPK8 (0.66)	CALCRMAPK8MAPK9MAPK10APLNR
SCHEMBL31182661	0.86	F2 (0.65)	CALCRMAPK8MAPK9MAPK10KEAP1
SCHEMBL29361874	0.86	MAPK8 (0.76)	CALCRMAPK8MAPK9MAPK10KEAP1
SCHEMBL31742423	0.85	MAPK8 (0.69)	CALCRMAPK8MAPK9MAPK10RAMP3

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