Compound Detail
CHEMBL2331704
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Basic Information
| ChEMBL ID | CHEMBL2331704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDISRFPYOOBZRK-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
3.62
ALogP
5
HBA
0
HBD
52.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.3 | 8.01 | 5.0 | 2 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.97 | 6.815 | 108.0 | 2 |
| Aromatase CHEMBL1978 | IC50 | 4.95 | 4.95 | 11160.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 107.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 177.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 10.0 | % | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Inhibition of rhesus monkey CYP11B2 expressed in V79 cells assessed as aldostero... | 26288685 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human Cyp11B2 transfected in chinese hamster V79MZ cells using deo... | 24900679 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 19.0 | nM | 7.72 | Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level... | 26288685 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 108.0 | nM | 6.97 | Inhibition of human Cyp11B1 transfected in chinese hamster V79MZ cells using deo... | 24900679 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 219.0 | nM | 6.66 | Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level af... | 26288685 |
| Aromatase | IC50 | = | 11160.0 | nM | 4.95 | Inhibition of human CYP19 | 26288685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26288685 | 10.1021/acsmedchemlett.5b00048 | Rattus norvegicus | 4 |
| 26288685 | 10.1021/acsmedchemlett.5b00048 | Cytochrome P450 11B2, mitochondrial | 2 |
| 24900679 | 10.1021/ml4000589 | Cytochrome P450 11B1, mitochondrial | 1 |
| 24900679 | 10.1021/ml4000589 | Cytochrome P450 11B2, mitochondrial | 1 |
| 26288685 | 10.1021/acsmedchemlett.5b00048 | Cytochrome P450 11B1, mitochondrial | 1 |
| 26288685 | 10.1021/acsmedchemlett.5b00048 | Liver microsome | 1 |
| 26288685 | 10.1021/acsmedchemlett.5b00048 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 26288685 | 10.1021/acsmedchemlett.5b00048 | Aromatase | 1 |
| 26288685 | 10.1021/acsmedchemlett.5b00048 | Cytochrome P450 3A4 | 1 |
| 26288685 | 10.1021/acsmedchemlett.5b00048 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine