SCHEMBL31182535

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

nearest known ligand 0.76

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	4/20	0.72

▸	CRHR1	P34998	1/20	0.67

▸	CRHR2	Q13324	1/20	0.67

▸	GLP1R	P43220	9/20	0.64

▸	KEAP1	Q14145	1/20	0.64

▸	GCGR	P47871	8/20	0.64

▸	GIPR	P48546	5/20	0.63

▸	NPY2R	P49146	3/20	0.62

▸	NPY4R	P50391	3/20	0.62

▸	NPY5R	Q15761	3/20	0.62

▸	NPY1R	P25929	2/20	0.62

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
SCHEMBL30884870	0.94	CALCR (0.75)	CALCRCRHR1CRHR2GLP1RKEAP1
SCHEMBL30358206	0.94	CALCR (0.70)	CALCRCRHR1CRHR2GLP1RKEAP1
SCHEMBL30658226	0.93	CALCR (0.77)	CALCRCRHR1CRHR2GLP1RKEAP1
SCHEMBL31745603	0.92	CALCR (0.72)	CALCRCRHR1CRHR2GLP1RKEAP1
SCHEMBL30658270	0.92	CALCR (0.71)	CALCRCRHR1CRHR2GLP1RKEAP1
SCHEMBL30437439	0.92	CALCR (0.69)	CALCRCRHR1CRHR2GLP1RKEAP1
SCHEMBL29949373	0.92	CALCR (0.70)	CALCRCRHR1CRHR2GLP1RKEAP1
SCHEMBL30658283	0.92	CALCR (0.74)	CALCRCRHR1CRHR2GLP1RKEAP1
SCHEMBL30432255	0.92	CALCR (0.67)	CALCRCRHR1CRHR2GLP1RKEAP1
SCHEMBL31168252	0.92	CALCR (0.73)	CALCRCRHR1CRHR2GLP1RKEAP1

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