Compound Detail
CHEMBL4291002
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CCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4291002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVJWIKSYYQKLFE-ONEGZZNKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
508.0
MW (Da)
4.15
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.78 | 5.78 | 1670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | - |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 27.0 | nM | 7.57 | Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cell... | - |
| Steroid 21-hydroxylase | IC50 | = | 250.0 | nM | 6.6 | Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... | - |
| Cytochrome P450 3A4 | IC50 | = | 1670.0 | nM | 5.78 | Inhibition of CYP3A4 (unknown origin) | - |
Data from ChEMBL 36 via Core Engine