Compound Detail
CHEMBL4067000
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Basic Information
| ChEMBL ID | CHEMBL4067000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANXYCLJRYJHMTA-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
321.3
MW (Da)
3.67
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL3237 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 28.0 | % | Rattus norvegicus |
| T1/2 | 7.6 | hr | Rattus norvegicus |
| Vd | 6.3 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11... | 28416132 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 2.2 | nM | 8.66 | Inhibition of rat CYP11B2-1F4 expressed in Chinese hamster V79 cells using 11-de... | 28416132 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 98.0 | nM | 7.01 | Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-... | 28416132 |
| Cytochrome P450 2D6 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of hepatic CYP2D6 (unknown origin) | 28416132 |
| Aromatase | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of CYP19 (unknown origin) using MFC as substrate and NADPH as cofacto... | 28416132 |
| Cytochrome P450 2C9 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of hepatic CYP2C9 (unknown origin) | 28416132 |
| Cytochrome P450 3A4 | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of hepatic CYP3A4 (unknown origin) | 28416132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Rattus norvegicus | 5 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Unchecked | 4 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Cytochrome P450 11B2, mitochondrial | 2 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Cytochrome P450 11B1, mitochondrial | 1 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Aromatase | 1 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Steroid 21-hydroxylase | 1 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Cytochrome P450 3A4 | 1 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Cytochrome P450 2C9 | 1 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Cytochrome P450 2D6 | 1 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Liver | 1 |
Data from ChEMBL 36 via Core Engine