Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL428780

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
c1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428780
Phase Preclinical
Structure Type MOL
InChI Key LWADKIHYDIYKDX-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
2.99
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.70
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 C15H13N3
MW 235.29
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.66

Activity Summary

IC50 11 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.97 6.88 107.0 5
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 5.85 5.6567 1423.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B1, mitochondrial IC50 = 107.0 nM 6.97 Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23869452
Cytochrome P450 11B1, mitochondrial IC50 = 107.0 nM 6.97 Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11... 25874338
Cytochrome P450 11B1, mitochondrial IC50 = 152.0 nM 6.82 Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorti... 24900247
Cytochrome P450 11B1, mitochondrial IC50 = 152.0 nM 6.82 Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deox... 24900349
Cytochrome P450 11B1, mitochondrial IC50 = 152.0 nM 6.82 Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B... -
Cytochrome P450 11B2, mitochondrial IC50 = 1423.0 nM 5.85 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23869452
Cytochrome P450 11B2, mitochondrial IC50 = 1423.0 nM 5.85 Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11... 25874338
Cytochrome P450 11B2, mitochondrial IC50 = 2768.0 nM 5.56 Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorti... 24900247
Cytochrome P450 11B2, mitochondrial IC50 = 2768.0 nM 5.56 Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deox... 24900349
Cytochrome P450 11B2, mitochondrial IC50 = 2768.0 nM 5.56 Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B... -
Cytochrome P450 11B2, mitochondrial IC50 = 2768.0 nM 5.56 Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B... -

Literature References

PubMed DOI Target Context # Activities
18061460 10.1016/j.bmc.2007.10.094 Steroid 17-alpha-hydroxylase/17,20 lyase 2
25874338 10.1016/j.ejmech.2015.04.013 Cytochrome P450 11B1, mitochondrial 2
24900247 10.1021/ml100071j Aromatase 1
24900247 10.1021/ml100071j Steroid 17-alpha-hydroxylase/17,20 lyase 1
24900247 10.1021/ml100071j Unchecked 1
24900247 10.1021/ml100071j Cytochrome P450 11B1, mitochondrial 1
24900247 10.1021/ml100071j Cytochrome P450 11B2, mitochondrial 1
24900349 10.1021/ml100283h Cytochrome P450 11B1, mitochondrial 1
24900349 10.1021/ml100283h Cytochrome P450 11B2, mitochondrial 1
24900349 10.1021/ml100283h Unchecked 1
23869452 10.1021/jm400240r Unchecked 1
23869452 10.1021/jm400240r Cytochrome P450 11B2, mitochondrial 1
23869452 10.1021/jm400240r Cytochrome P450 11B1, mitochondrial 1
25874338 10.1016/j.ejmech.2015.04.013 Cytochrome P450 11B2, mitochondrial 1
25874338 10.1016/j.ejmech.2015.04.013 Aromatase 1
25874338 10.1016/j.ejmech.2015.04.013 Unchecked 1

Data from ChEMBL 36 via Core Engine