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Compound Detail

CHEMBL442373

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N#Cc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL442373
Phase Preclinical
Structure Type MOL
InChI Key ILCZWQUJENBNHZ-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

301.3
MW (Da)
3.06
ALogP
5
HBA
0
HBD
71.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11N3O2
MW 301.31
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.81

Activity Summary

IC50 10 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 7.87 7.87 13.4 1
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.71 7.71 19.5 1
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 6.66 6.66 220.0 3
Aromatase
CHEMBL1978
 IC50 5.64 5.64 2290.9 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B1, mitochondrial IC50 = 13.4 nM 7.87 Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23363058
Cytochrome P450 11B2, mitochondrial IC50 = 19.5 nM 7.71 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23363058
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 220.0 nM 6.66 In vitro inhibition of human Cytochrome P450 17A1 activity 12773039
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 220.0 nM 6.66 Inhibition of human testicular microsome Steroid 17-alpha-hydroxylase/17,20 lyas... 11262078
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 220.0 nM 6.66 Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-... 23363058
Aromatase IC50 = 2300.0 nM 5.64 Inhibition of human placental microsome cytochrome P450 19A1 aromatase 11262078
Aromatase IC50 = 2290.87 nM 5.64 Inhibition of human placental microsome CYP19 16279787
Aromatase IC50 = 2300.0 nM 5.64 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235
Aromatase IC50 = 2300.0 nM 5.64 Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate... 23363058
Aromatase IC50 = 2301.44 nM 5.64 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