Compound Detail

CHEMBL87244

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CCCc1nc(SC)c(C(=O)C[S+]([O-])c2ccc(C)cc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL87244
Phase	Preclinical
Structure Type	MOL
InChI Key	RKKWEVKPXLNHLE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

714.9

MW (Da)

6.76

ALogP

HBA

HBD

133.2

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiotensin II receptor (AT-1) type-1 CHEMBL2094250	IC50	10.52	10.335	0.0	2
Unchecked CHEMBL612545	IC50	8.85	8.615	1.4	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiotensin II receptor (AT-1) type-1	IC50	=	0.03	nM	10.52	Concentration required for 50% inhibition of [125I]- AII binding to rat liver me...	-
Angiotensin II receptor (AT-1) type-1	IC50	=	0.07	nM	10.15	Concentration required for 50% inhibition of [125I]- AII binding to rat liver me...	-
Unchecked	IC50	=	1.4	nM	8.85	Concentration required for 50% inhibition of [125I]- AII binding to rabbit uteru...	-
Unchecked	IC50	=	4.2	nM	8.38	Concentration required for 50% inhibition of [125I]- AII binding to rabbit uteru...	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(95)00480-H	Rattus norvegicus	4
-	10.1016/0960-894X(95)00480-H	Angiotensin II receptor (AT-1) type-1	2
-	10.1016/0960-894X(95)00480-H	Unchecked	2

Data from ChEMBL 36 via Core Engine