Compound Detail

CHEMBL10733

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COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(Cl)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL10733
Phase	Preclinical
Structure Type	MOL
InChI Key	BIXNVCGHAZAOLY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.9

MW (Da)

4.48

ALogP

HBA

HBD

74.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Endothelin-1 receptor CHEMBL252	IC50	6.96	6.9233	110.0	3
Endothelin receptor type B CHEMBL4631	IC50	6.14	6.14	720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Endothelin-1 receptor	IC50	=	110.0	nM	6.96	Antagonistic activity against human Endothelin A receptor expressed in LtK	7731010
Endothelin-1 receptor	IC50	=	110.0	nM	6.96	Binding affinity against human cloned endothelin A receptor expressed in LTK-cel...	9089328
Endothelin-1 receptor	IC50	=	140.0	nM	6.85	Tested for antagonistic activity against Endothelin A receptor in the rabbit ren...	7731010
Endothelin receptor type B	IC50	=	720.0	nM	6.14	Tested for antagonistic activity against Endothelin B receptor in the rat cerebe...	7731010

PubMed	DOI	Target Context	# Activities
7731010	10.1021/jm00008a002	Endothelin-1 receptor	2
7731010	10.1021/jm00008a002	Endothelin receptor type B	2
9089328	10.1021/jm9606507	Endothelin-1 receptor	1
9089328	10.1021/jm9606507	Endothelin receptor type B	1

Data from ChEMBL 36 via Core Engine