SCHEMBL31182945

CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O

nearest known ligand 0.68

Predicted protein targets (top 12)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	4/20	0.68

▸	APLNR	P35414	2/20	0.62

▸	F2	P00734	4/20	0.60

▸	KEAP1	Q14145	1/20	0.58

▸	GLP1R	P43220	5/20	0.57

▸	GCGR	P47871	5/20	0.57

▸	GIPR	P48546	5/20	0.57

▸	CRHR1	P34998	1/20	0.57

▸	CRHR2	Q13324	1/20	0.57

▸	MAPK8	P45983	1/20	0.56

▸	MAPK9	P45984	1/20	0.56

▸	MAPK10	P53779	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
SCHEMBL29934240	0.90	APLNR (0.61)	CALCRAPLNRGLP1RGCGRGIPR
SCHEMBL6437853	0.90	CALCR (0.73)	CALCRAPLNRGLP1RGCGRGIPR
SCHEMBL29895442	0.90	CALCR (0.73)	CALCRAPLNRGLP1RGCGRGIPR
SCHEMBL29652674	0.89	CALCR (0.73)	CALCRAPLNRF2GLP1RCRHR1
SCHEMBL29389060	0.89	CALCR (0.72)	CALCRAPLNRGLP1RGCGRCRHR1
SCHEMBL29767747	0.89	CALCR (0.64)	CALCRAPLNRF2GLP1RMAPK8
SCHEMBL30262073	0.89	CALCR (0.61)	CALCRAPLNRF2KEAP1GLP1R
SCHEMBL30432317	0.88	CALCR (0.69)	CALCRAPLNRF2KEAP1GLP1R
SCHEMBL31182791	0.88	CALCR (0.71)	CALCRF2CRHR1CRHR2MAPK8
SCHEMBL29767745	0.88	CALCR (0.63)	CALCRAPLNRF2GLP1RMAPK8

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