Compound Detail

CHEMBL4099824

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CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccc(F)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4099824
Phase	Preclinical
Structure Type	MOL
InChI Key	IAYSRSZRQAAKQV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.4

MW (Da)

2.06

ALogP

HBA

HBD

95.4

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.57	8.57	2.7	1
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	8.52	8.52	3.0	1
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	8.0	8.0	10.0	1
Cytochrome P450 11B2, mitochondrial CHEMBL3237	IC50	6.52	6.52	300.0	1
Cytochrome P450 11B2, mitochondrial CHEMBL3621020	IC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2.7	nM	8.57	Inhibition of monkey CYP11B2	28359792
Cytochrome P450 11B2, mitochondrial	IC50	=	3.0	nM	8.52	Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone...	28359792
Cytochrome P450 11B1, mitochondrial	IC50	=	10.0	nM	8.0	Inhibition of human CYP11B1 expressed in HEK293A cells	28359792
Cytochrome P450 11B2, mitochondrial	IC50	=	300.0	nM	6.52	Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone ...	28359792
Cytochrome P450 11B2, mitochondrial	IC50	=	300.0	nM	6.52	Inhibition of rat CYP11B2	28359792

PubMed	DOI	Target Context	# Activities
28359792	10.1016/j.bmcl.2017.03.034	Cytochrome P450 11B2, mitochondrial	3
28359792	10.1016/j.bmcl.2017.03.034	Unchecked	2
28359792	10.1016/j.bmcl.2017.03.034	Cytochrome P450 11B1, mitochondrial	1

Data from ChEMBL 36 via Core Engine