Compound Detail
CHEMBL456390
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Basic Information
| ChEMBL ID | CHEMBL456390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVVPAZUMRVMIFM-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
16
Publications
0
Known Names
Molecular Properties
274.3
MW (Da)
3.79
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1658.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 488.48 | nM | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human CYP11B2 expressed in hamster V79 MZh cells | 19049427 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 33.0 | nM | 7.48 | Inhibition of human CYP11B1 expressed in hamster V79 MZh cells | 19049427 |
| Cytochrome P450 2C9 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of human recombinant CYP2C9 expressed in baculovirus-infected insect ... | 19049427 |
| Cytochrome P450 2C19 | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of human recombinant CYP2C19 expressed in baculovirus-infected insect... | 19049427 |
| Cytochrome P450 2D6 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of human recombinant CYP2D6 expressed in baculovirus-infected insect ... | 19049427 |
| Cytochrome P450 2B6 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human recombinant CYP2B6 expressed in baculovirus-infected insect ... | 19049427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19049427 | 10.1021/jm800888q | Rattus norvegicus | 6 |
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 19049427 | 10.1021/jm800888q | Cytochrome P450 11B2, mitochondrial | 2 |
| 19049427 | 10.1021/jm800888q | Cytochrome P450 1A2 | 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 |
| 21129965 | 10.1016/j.bmcl.2010.11.040 | Cytochrome P450 11B1, mitochondrial | 1 |
| 21129965 | 10.1016/j.bmcl.2010.11.040 | Cytochrome P450 11B2, mitochondrial | 1 |
| 26403853 | 10.1021/acs.jmedchem.5b00851 | Cytochrome P450 11B2, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine