Compound Detail
CHEMBL462093
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Basic Information
| ChEMBL ID | CHEMBL462093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMIVJNDWTQQRAQ-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names
Molecular Properties
223.3
MW (Da)
2.81
ALogP
2
HBA
0
HBD
30.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 5.4 | 5.4 | 3964.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.21 | 5.21 | 6210.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.55 | 4.55 | 28300.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.38 | 4.38 | 41500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 727.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 465.8 | nM | Rattus norvegicus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 7.8 | nM | 8.11 | Inhibition of human CYP11B2 expressed in hamster V79 MZh cells | 19049427 |
| Cytochrome P450 1A2 | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect ... | 19049427 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 3964.0 | nM | 5.4 | Inhibition of human CYP11B1 expressed in hamster V79 MZh cells | 19049427 |
| Cytochrome P450 3A4 | IC50 | = | 6210.0 | nM | 5.21 | Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect ... | 19049427 |
| Cytochrome P450 2C9 | IC50 | = | 28300.0 | nM | 4.55 | Inhibition of human recombinant CYP2C9 expressed in baculovirus-infected insect ... | 19049427 |
| Cytochrome P450 2C19 | IC50 | = | 41500.0 | nM | 4.38 | Inhibition of human recombinant CYP2C19 expressed in baculovirus-infected insect... | 19049427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19049427 | 10.1021/jm800888q | Rattus norvegicus | 4 |
| 19049427 | 10.1021/jm800888q | Cytochrome P450 11B2, mitochondrial | 2 |
| 19049427 | 10.1021/jm800888q | Cytochrome P450 1A2 | 2 |
| 19049427 | 10.1021/jm800888q | Plasma | 2 |
| 19049427 | 10.1021/jm800888q | U-937 | 2 |
| 19049427 | 10.1021/jm800888q | Cytochrome P450 11B1, mitochondrial | 1 |
| 19049427 | 10.1021/jm800888q | Unchecked | 1 |
| 19049427 | 10.1021/jm800888q | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 19049427 | 10.1021/jm800888q | Aromatase | 1 |
| 19049427 | 10.1021/jm800888q | Cytochrome P450 2B6 | 1 |
| 19049427 | 10.1021/jm800888q | Cytochrome P450 2C9 | 1 |
| 19049427 | 10.1021/jm800888q | Cytochrome P450 2C19 | 1 |
| 19049427 | 10.1021/jm800888q | Cytochrome P450 2D6 | 1 |
| 19049427 | 10.1021/jm800888q | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine