SCHEMBL31182838

CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C

nearest known ligand 0.64

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	TFPI	P10646	1/20	0.60

▸	GLP1R	P43220	6/20	0.56

▸	CCKBR	P32239	1/20	0.56

▸	BACE1	P56817	1/20	0.56

▸	GCGR	P47871	1/20	0.55

▸	GIPR	P48546	1/20	0.55

▸	PTH1R	Q03431	1/20	0.55

▸	CALCR	P30988	2/20	0.54

▸	VIPR1	P32241	1/20	0.54

▸	VIPR2	P41587	1/20	0.54

▸	IL23R	Q5VWK5	1/20	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
SCHEMBL30495615	0.91	TFPI (0.62)	TFPIGLP1RCCKBRGCGRGIPR
SCHEMBL29609357	0.91	TFPI (0.64)	TFPIGLP1RCCKBRBACE1GCGR
SCHEMBL31182935	0.91	TFPI (0.62)	TFPIGLP1RCCKBRBACE1GCGR
SCHEMBL31182903	0.90	TFPI (0.65)	TFPIGLP1RCCKBRBACE1GCGR
SCHEMBL30437289	0.90	BACE1 (0.63)	TFPIGLP1RCCKBRBACE1PTH1R
SCHEMBL31182918	0.90	TFPI (0.64)	TFPIGLP1RCCKBRBACE1GCGR
SCHEMBL30437143	0.88	BACE1 (0.64)	TFPIBACE1PTH1RCALCRVIPR1
SCHEMBL30271991	0.88	TFPI (0.66)	TFPIGLP1RVIPR1VIPR2
SCHEMBL30836920	0.88	TFPI (0.66)	TFPIGLP1RGCGRGIPRVIPR1
SCHEMBL30271990	0.88	TFPI (0.67)	TFPIGLP1RBACE1VIPR1

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