Compound Detail

CHEMBL280659

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Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL280659
Phase	Preclinical
Structure Type	MOL
InChI Key	CYMVGKIEVSAGJV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.9

MW (Da)

4.38

ALogP

HBA

HBD

121.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 9.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Endothelin-1 receptor CHEMBL252	IC50	9.72	9.72	0.2	1

Parameter	Value	Units	Species
AUC	117900.0	ng.hr.mL-1	-
Cmax	105713.35	nM	Rattus norvegicus
Cmax	105713.35	nM	Rattus norvegicus
T1/2	7.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Endothelin-1 receptor	IC50	=	0.19	nM	9.72	Inhibitory concentration was determined against selective Endothelin A receptor	11312921

PubMed	DOI	Target Context	# Activities
10579813	10.1021/jm9900063	Rattus norvegicus	2
15055997	10.1021/jm030528p	Rattus norvegicus	1
11312921	10.1021/jm000349x	Endothelin-1 receptor	1
11312921	10.1021/jm000349x	Endothelin receptor, ET-A/ET-B	1
11312921	10.1021/jm000349x	Rattus norvegicus	1
11312921	10.1021/jm000349x	ADMET	1
10579813	10.1021/jm9900063	Endothelin-1 receptor	1
10579813	10.1021/jm9900063	Endothelin receptor, ET-A/ET-B	1
10579813	10.1021/jm9900063	No relevant target	1

Data from ChEMBL 36 via Core Engine