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Compound Detail

CHEMBL438802

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COC(=O)c1ccc2cc(-c3cccnc3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438802
Phase Preclinical
Structure Type MOL
InChI Key KEAMGKNBYBPPQH-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
3.69
ALogP
3
HBA
0
HBD
39.2
PSA (Ų)
0.66
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 C17H13NO2
MW 263.30
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.67

Activity Summary

IC50 7 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.14 7.14 72.0 3
Aromatase
CHEMBL1978
 IC50 5.9 5.9 1252.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 4.98 4.98 10505.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 72.0 nM 7.14 Inhibitory concentration against human cytochrome P450 11B2 expressed in fission... 16220979
Cytochrome P450 11B2, mitochondrial IC50 = 73.0 nM 7.14 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 73.0 nM 7.14 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Aromatase IC50 = 1252.0 nM 5.9 Inhibitory concentration against human placental cytochrome P450 19A1 using [1-b... 16220979
Aromatase IC50 = 1252.0 nM 5.9 CYP19 Inhibition Assay: The enzyme was obtained from the microsome fraction of f... -
Cytochrome P450 11B1, mitochondrial IC50 = 10505.0 nM 4.98 Inhibitory concentration against human cytochrome P450 11B1 expressed in fission... 16220979
Cytochrome P450 11B1, mitochondrial IC50 = 10505.0 nM 4.98 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -

Literature References

PubMed DOI Target Context # Activities
16220979 10.1021/jm0503704 Cytochrome P450 11B2, mitochondrial 2
16220979 10.1021/jm0503704 Cytochrome P450 11B1, mitochondrial 1
16220979 10.1021/jm0503704 Steroid 17-alpha-hydroxylase/17,20 lyase 1
16220979 10.1021/jm0503704 Aromatase 1
16220979 10.1021/jm0503704 Unchecked 1
16220979 10.1021/jm0503704 No relevant target 1
16220979 10.1021/jm0503704 Caco-2 1

Data from ChEMBL 36 via Core Engine