Compound Detail
CHEMBL4289930
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CC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4289930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVYYCUHPBMNBTJ-HNKWHGCMSA-N |
6
Targets
6
Activities
1
Assay Types
6
PK Parameters
0
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
4.34
ALogP
7
HBA
0
HBD
69.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 6.68 | 6.68 | 208.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Cytochrome P450 7A1 CHEMBL1851 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14891.0 | ng.hr.mL-1 | Cavia porcellus |
| AUC | 8231.0 | ng.hr.mL-1 | Cavia porcellus |
| Cmax | 1866.28 | nM | Cavia porcellus |
| F | 18421.0 | % | Cavia porcellus |
| T1/2 | 6.0 | hr | Cavia porcellus |
| Tmax | 3.0 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | - |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 12.0 | nM | 7.92 | Inhibition of recombinant CYP11 (unknown origin) expressed in human AD293 cells ... | - |
| Cytochrome P450 3A4 | IC50 | = | 109.0 | nM | 6.96 | Inhibition of CYP3A4 (unknown origin) | - |
| Steroid 21-hydroxylase | IC50 | = | 208.0 | nM | 6.68 | Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... | - |
| Aromatase | IC50 | = | 350.0 | nM | 6.46 | Inhibition of CYP19 (unknown origin) | - |
| Cytochrome P450 7A1 | IC50 | = | 880.0 | nM | 6.06 | Inhibition of CYP7A (unknown origin) assessed as reduction in bile acid secretio... | - |
Data from ChEMBL 36 via Core Engine