Compound Detail
CHEMBL3582469
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Basic Information
| ChEMBL ID | CHEMBL3582469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOLCMHZZRNTFNX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
271.3
MW (Da)
3.71
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 92.0 | % | Rattus norvegicus |
| Fu | 0.15 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 2.1 | nM | 8.68 | Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-... | 26005536 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 370.0 | nM | 6.43 | Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-... | 26005536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Rattus norvegicus | 3 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Cytochrome P450 11B2, mitochondrial | 2 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Unchecked | 2 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Cytochrome P450 11B1, mitochondrial | 1 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Plasma | 1 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine