Compound Detail

CHEMBL2371725

Demobesin 3

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CSCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(CNCCN)CNCCN)C(C)C)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2371725
Name	Demobesin 3
Phase	Preclinical
Structure Type	MOL
InChI Key	WPAOEAXJLCSDBY-LVMHIBDPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1856.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C83H130N28O19S
MW	1856.20

Activity Summary

IC50 3 meas. best 10.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gastrin-releasing peptide receptor CHEMBL4959	IC50	10.22	9.775	0.1	2
Neuromedin-B receptor CHEMBL3636	IC50	8.8	8.8	1.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Gastrin-releasing peptide receptor	IC50	=	0.06	nM	10.22	Displacement of [125 I-Tyr4]BB from human gastrin releasing peptide receptor exp...	15634004
Gastrin-releasing peptide receptor	IC50	=	0.47	nM	9.33	Inhibition of gastrin releasing peptide receptor expressed in human prostate can...	15634004
Neuromedin-B receptor	IC50	=	1.6	nM	8.8	Inhibition of tachykinin receptor 3 expressed in human ileal carcinoid cells	15634004

Literature References

PubMed	DOI	Target Context	# Activities
15634004	10.1021/jm049437y	Gastrin-releasing peptide receptor	2
15634004	10.1021/jm049437y	Neuromedin-B receptor	1
15634004	10.1021/jm049437y	Bombesin receptor subtype-3	1

Data from ChEMBL 36 via Core Engine