Compound Detail

CHEMBL406279

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL406279
Phase	Preclinical
Structure Type	BOTH
InChI Key	IWSSIMWXLDYURU-VDRLPZNMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

805.9

MW (Da)

1.55

ALogP

HBA

HBD

265.0

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Endothelin receptor type B CHEMBL4631	IC50	6.54	6.54	290.0	1
Oryctolagus cuniculus CHEMBL374	IC50	6.48	6.48	330.0	1
Endothelin receptor CHEMBL2111453	IC50	6.38	6.38	420.0	1
Endothelin-1 receptor CHEMBL252	IC50	6.38	6.38	420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Endothelin receptor type B	IC50	=	290.0	nM	6.54	Effective concentration against Endothelin B receptor from rat cerebellum	8410970
Oryctolagus cuniculus	IC50	=	330.0	nM	6.48	Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal artery va...	8410970
Endothelin receptor	IC50	=	420.0	nM	6.38	Binding affinity against Endothelin receptor from rat heart ventricle	8410970
Endothelin-1 receptor	IC50	=	420.0	nM	6.38	Binding affinity against ET A receptor from rabbit renal artery vascular smooth ...	8410970

PubMed	DOI	Target Context	# Activities
8410970	10.1021/jm00070a001	Endothelin receptor	1
8410970	10.1021/jm00070a001	Endothelin-1 receptor	1
8410970	10.1021/jm00070a001	Endothelin receptor type B	1
8410970	10.1021/jm00070a001	Oryctolagus cuniculus	1

Data from ChEMBL 36 via Core Engine