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Compound Detail

CHEMBL307160

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O=c1c2ccccc2oc2c([N+](=O)[O-])ccc(Cn3ccnc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307160
Phase Preclinical
Structure Type MOL
InChI Key VKGUMSNSPMTJMS-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
3.10
ALogP
6
HBA
0
HBD
91.2
PSA (Ų)
0.33
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 C17H11N3O4
MW 321.29
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.76

Activity Summary

IC50 10 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 7.65 7.65 22.3 1
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.51 7.51 31.1 1
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 6.89 6.89 130.0 3
Aromatase
CHEMBL1978
 IC50 6.01 6.01 970.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B1, mitochondrial IC50 = 22.3 nM 7.65 Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23363058
Cytochrome P450 11B2, mitochondrial IC50 = 31.1 nM 7.51 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23363058
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 130.0 nM 6.89 In vitro inhibition of human Cytochrome P450 17A1 activity 12773039
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 130.0 nM 6.89 Inhibition of human testicular microsome Steroid 17-alpha-hydroxylase/17,20 lyas... 11262078
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 130.0 nM 6.89 Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-... 23363058
Aromatase IC50 = 970.0 nM 6.01 Inhibition of human placental microsome cytochrome P450 19A1 aromatase 11262078
Aromatase IC50 = 977.24 nM 6.01 Inhibition of human placental microsome CYP19 16279787
Aromatase IC50 = 970.0 nM 6.01 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235
Aromatase IC50 = 970.0 nM 6.01 Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate... 23363058
Aromatase IC50 = 970.51 nM 6.01 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580

Literature References

PubMed DOI Target Context # Activities
11262078 10.1021/jm000955s Aromatase 3
23363058 10.1021/jm301844q Unchecked 3
11262078 10.1021/jm000955s Steroid 17-alpha-hydroxylase/17,20 lyase 2
12773039 10.1021/jm020576u Steroid 17-alpha-hydroxylase/17,20 lyase 1
16279787 10.1021/jm058042r Aromatase 1
19072235 10.1021/jm800945c Aromatase 1
23363058 10.1021/jm301844q Aromatase 1
23363058 10.1021/jm301844q Steroid 17-alpha-hydroxylase/17,20 lyase 1
23363058 10.1021/jm301844q Cytochrome P450 11B2, mitochondrial 1
23363058 10.1021/jm301844q Cytochrome P450 11B1, mitochondrial 1
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine