Compound Detail

CHEMBL411925

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CCC(CO)Cc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL411925
Phase	Preclinical
Structure Type	MOL
InChI Key	CICVRMZHTUTILV-NBNHAXFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

532.6

MW (Da)

5.18

ALogP

HBA

HBD

110.1

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Endothelin-1 receptor CHEMBL252	IC50	10.96	10.655	0.0	2
Endothelin receptor type B CHEMBL1785	IC50	7.96	7.88	11.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Endothelin-1 receptor	IC50	=	0.011	nM	10.96	Inhibitory activity against [125I]ET1 binding to human endothelin A receptor	15006391
Endothelin-1 receptor	IC50	=	0.045	nM	10.35	Inhibitory activity against [125I]ET1 binding to human endothelin A receptor	15006391
Endothelin receptor type B	IC50	=	11.0	nM	7.96	Inhibitory activity against [125I]ET1 binding to human endothelin B receptor	15006391
Endothelin receptor type B	IC50	=	15.7	nM	7.8	Inhibitory activity against [125I]ET1 binding to human endothelin B receptor	15006391

PubMed	DOI	Target Context	# Activities
15006391	10.1016/j.bmcl.2004.01.008	Endothelin-1 receptor	2
15006391	10.1016/j.bmcl.2004.01.008	Endothelin receptor type B	2
15006391	10.1016/j.bmcl.2004.01.008	Endothelin receptor, ET-A/ET-B	2

Data from ChEMBL 36 via Core Engine