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Compound Detail

CHEMBL225499

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O=c1cc(Cn2ccnc2)c2ccc(OCc3ccccc3)cc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225499
Phase Preclinical
Structure Type MOL
InChI Key IWVOYZQRBNJWPZ-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
3.62
ALogP
5
HBA
0
HBD
57.3
PSA (Ų)
0.52
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 C20H16N2O3
MW 332.36
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.96

Activity Summary

IC50 10 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 7.14 7.14 72.0 2
Aromatase
CHEMBL1978
 IC50 6.82 6.82 150.0 6
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 6.54 6.54 289.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B1, mitochondrial IC50 = 72.0 nM 7.14 Inhibition of human CYP11B1 expressed in Chinese hamster V79MZ cells using [1,2-... 21341743
Cytochrome P450 11B1, mitochondrial IC50 = 72.0 nM 7.14 Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]... 25462231
Aromatase IC50 = 150.0 nM 6.82 Inhibition of human placental microsome CYP19 15615528
Aromatase IC50 = 151.36 nM 6.82 Inhibition of human placental microsome CYP19 15615528
Aromatase IC50 = 150.0 nM 6.82 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235
Aromatase IC50 = 150.0 nM 6.82 Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione a... 21341743
Aromatase IC50 = 150.0 nM 6.82 Inhibition of human placental microsomal CYP19 using [1beta-3H]androstenedione s... 25462231
Aromatase IC50 = 151.36 nM 6.82 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580
Cytochrome P450 11B2, mitochondrial IC50 = 289.0 nM 6.54 Inhibition of human CYP11B2 expressed in Chinese hamster V79MZ cells using [1,2-... 21341743
Cytochrome P450 11B2, mitochondrial IC50 = 289.0 nM 6.54 Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]... 25462231

Literature References

PubMed DOI Target Context # Activities
15615528 10.1021/jm049535j Aromatase 2
25462231 10.1016/j.ejmech.2014.10.021 Unchecked 2
15615528 10.1021/jm049535j Steroid 17-alpha-hydroxylase/17,20 lyase 1
19072235 10.1021/jm800945c Aromatase 1
21341743 10.1021/jm101120u Aromatase 1
21341743 10.1021/jm101120u Steroid 17-alpha-hydroxylase/17,20 lyase 1
21341743 10.1021/jm101120u Cytochrome P450 11B1, mitochondrial 1
21341743 10.1021/jm101120u Cytochrome P450 11B2, mitochondrial 1
25462231 10.1016/j.ejmech.2014.10.021 Steroid 17-alpha-hydroxylase/17,20 lyase 1
25462231 10.1016/j.ejmech.2014.10.021 Aromatase 1
25462231 10.1016/j.ejmech.2014.10.021 Cytochrome P450 11B1, mitochondrial 1
25462231 10.1016/j.ejmech.2014.10.021 Cytochrome P450 11B2, mitochondrial 1
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine