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Compound Detail

CHEMBL4082403

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CS(=O)(=O)N1CCC(C(O)(c2cncnc2Nc2ccc(F)cc2)C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082403
Phase Preclinical
Structure Type MOL
InChI Key VQNCHRIEHZHEQE-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
2.78
ALogP
6
HBA
2
HBD
95.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20F4N4O3S
MW 448.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.43

Activity Summary

IC50 6 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 9.14 8.77 0.7 2
Cytochrome P450 11B2, mitochondrial
CHEMBL3621020
 IC50 9.14 8.57 0.7 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 8.96 8.83 1.1 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3300.0 ng.hr.mL-1 Macaca fascicularis
Cmax 1148.43 nM Macaca fascicularis
T1/2 2.31 hr Macaca fascicularis
Tmax 2.67 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 0.73 nM 9.14 Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone... 28359792
Cytochrome P450 11B2, mitochondrial IC50 = 0.73 nM 9.14 Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone ... 28359792
Cytochrome P450 11B1, mitochondrial IC50 = 1.1 nM 8.96 Inhibition of human CYP11B1 expressed in HEK293A cells 28359792
Cytochrome P450 11B1, mitochondrial IC50 = 2.0 nM 8.7 Inhibition of human CYP11B1 expressed in HEK293A cells 28359792
Cytochrome P450 11B2, mitochondrial IC50 = 4.0 nM 8.4 Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone... 28359792
Cytochrome P450 11B2, mitochondrial IC50 = 10.0 nM 8.0 Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone ... 28359792

Literature References

PubMed DOI Target Context # Activities
28359792 10.1016/j.bmcl.2017.03.034 Cytochrome P450 11B2, mitochondrial 6
28359792 10.1016/j.bmcl.2017.03.034 Cynomolgus monkey 5
28359792 10.1016/j.bmcl.2017.03.034 Cytochrome P450 11B1, mitochondrial 3
28359792 10.1016/j.bmcl.2017.03.034 No relevant target 2
28359792 10.1016/j.bmcl.2017.03.034 Unchecked 1
28359792 10.1016/j.bmcl.2017.03.034 Cytochrome P450 1A2 1
28359792 10.1016/j.bmcl.2017.03.034 Cytochrome P450 2C9 1
28359792 10.1016/j.bmcl.2017.03.034 Cytochrome P450 2D6 1
28359792 10.1016/j.bmcl.2017.03.034 Aromatase 1
28359792 10.1016/j.bmcl.2017.03.034 Liver 1
28359792 10.1016/j.bmcl.2017.03.034 Plasma 1
28359792 10.1016/j.bmcl.2017.03.034 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine