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Compound Detail

CHEMBL2165320

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O=C1CCc2cc(-c3cccnc3)c(OCc3ccccc3)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165320
Phase Preclinical
Structure Type MOL
InChI Key VGFAZLJERHRJJT-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
4.21
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O2
MW 330.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.65

Activity Summary

IC50 7 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.66 7.66 22.0 2
Aromatase
CHEMBL1978
 IC50 7.46 7.46 35.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 7.36 7.36 44.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL4970
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 22.0 nM 7.66 Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycortic... 22861193
Cytochrome P450 11B2, mitochondrial IC50 = 22.0 nM 7.66 Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11... 25874338
Aromatase IC50 = 35.0 nM 7.46 Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendion... 22861193
Aromatase IC50 = 35.0 nM 7.46 Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H... 25874338
Cytochrome P450 11B1, mitochondrial IC50 = 44.0 nM 7.36 Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycortic... 22861193
Cytochrome P450 11B1, mitochondrial IC50 = 44.0 nM 7.36 Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11... 25874338
Cytochrome P450 11B1, mitochondrial IC50 = 1500.0 nM 5.82 Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-d... 25874338

Literature References

PubMed DOI Target Context # Activities
25874338 10.1016/j.ejmech.2015.04.013 Cytochrome P450 11B1, mitochondrial 2
22861193 10.1021/jm3004637 Steroid 17-alpha-hydroxylase/17,20 lyase 1
22861193 10.1021/jm3004637 Unchecked 1
22861193 10.1021/jm3004637 Cytochrome P450 11B1, mitochondrial 1
22861193 10.1021/jm3004637 Cytochrome P450 11B2, mitochondrial 1
22861193 10.1021/jm3004637 Aromatase 1
25874338 10.1016/j.ejmech.2015.04.013 Cytochrome P450 11B2, mitochondrial 1
25874338 10.1016/j.ejmech.2015.04.013 Aromatase 1
25874338 10.1016/j.ejmech.2015.04.013 Unchecked 1

Data from ChEMBL 36 via Core Engine