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Compound Detail

CHEMBL78322

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O=c1c2ccccc2oc2c(Br)ccc(Cn3ccnc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL78322
Phase Preclinical
Structure Type MOL
InChI Key FSWPWGQUEZXZFV-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

355.2
MW (Da)
3.95
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.51
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 C17H11BrN2O2
MW 355.19
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.51

Activity Summary

IC50 11 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 8.17 8.17 6.7 1
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 8.07 8.07 8.5 1
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 7.38 7.38 42.0 4
Aromatase
CHEMBL1978
 IC50 6.03 6.03 933.2 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B1, mitochondrial IC50 = 6.7 nM 8.17 Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23363058
Cytochrome P450 11B2, mitochondrial IC50 = 8.5 nM 8.07 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23363058
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 42.0 nM 7.38 In vitro inhibition of human Cytochrome P450 17A1 activity 12773039
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 42.0 nM 7.38 Inhibition of human testicular microsome Steroid 17-alpha-hydroxylase/17,20 lyas... 11262078
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 42.0 nM 7.38 Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-... 23363058
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 42.0 nM 7.38 Inhibition of human testicular microsome CYP17A1 17-alpha hydroxylase activity 37191389
Aromatase IC50 = 940.0 nM 6.03 Inhibition of human placental microsome cytochrome P450 19A1 aromatase 11262078
Aromatase IC50 = 933.25 nM 6.03 Inhibition of human placental microsome CYP19 16279787
Aromatase IC50 = 940.0 nM 6.03 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235
Aromatase IC50 = 940.0 nM 6.03 Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate... 23363058
Aromatase IC50 = 939.72 nM 6.03 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
11784128 10.1021/jm015567k Aromatase 1
11784128 10.1021/jm015567k Steroid 17-alpha-hydroxylase/17,20 lyase 1
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
37191389 10.1021/acs.jmedchem.3c00442 Steroid 17-alpha-hydroxylase/17,20 lyase 1
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine