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Compound Detail

CHEMBL2163639

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O=C1CCc2cc(C(C3CC3)n3ccnc3)cc3c2N1CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2163639
Phase Preclinical
Structure Type MOL
InChI Key CPGZFWITSZFDAF-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
2.72
ALogP
3
HBA
0
HBD
38.1
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O
MW 293.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.85

Activity Summary

IC50 9 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 8.82 8.5325 1.5 4
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.62 7.62 24.0 2
Aromatase
CHEMBL1978
 IC50 6.64 6.64 228.0 2
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 5.54 5.54 2880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B1, mitochondrial IC50 = 1.5 nM 8.82 Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycortic... 22788843
Cytochrome P450 11B1, mitochondrial IC50 = 2.2 nM 8.66 Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycortic... 22788843
Cytochrome P450 11B1, mitochondrial IC50 = 2.2 nM 8.66 Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23281812
Cytochrome P450 11B1, mitochondrial IC50 = 10.3 nM 7.99 Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycortic... 22788843
Cytochrome P450 11B2, mitochondrial IC50 = 24.0 nM 7.62 Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycortic... 22788843
Cytochrome P450 11B2, mitochondrial IC50 = 24.0 nM 7.62 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23281812
Aromatase IC50 = 228.0 nM 6.64 Inhibition of human placental CYP19 using androstenedione substrate 22788843
Aromatase IC50 = 228.0 nM 6.64 Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O m... 23281812
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 2880.0 nM 5.54 Inhibition of human CYP17 expressed in Escherichia coli using progesterone subst... 22788843

Literature References

PubMed DOI Target Context # Activities
22788843 10.1021/jm3003872 Cytochrome P450 11B1, mitochondrial 4
22788843 10.1021/jm3003872 Unchecked 3
22788843 10.1021/jm3003872 Steroid 17-alpha-hydroxylase/17,20 lyase 1
22788843 10.1021/jm3003872 Aromatase 1
22788843 10.1021/jm3003872 Cytochrome P450 11B2, mitochondrial 1
23281812 10.1021/jm301408t Steroid 17-alpha-hydroxylase/17,20 lyase 1
23281812 10.1021/jm301408t Unchecked 1
23281812 10.1021/jm301408t Cytochrome P450 11B2, mitochondrial 1
23281812 10.1021/jm301408t Cytochrome P450 11B1, mitochondrial 1
23281812 10.1021/jm301408t Aromatase 1

Data from ChEMBL 36 via Core Engine