Compound Detail
CHEMBL3582477
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Basic Information
| ChEMBL ID | CHEMBL3582477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAFMTLCLARMZDZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
3.94
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.9 | 5.9 | 1268.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 94.0 | % | Rattus norvegicus |
| Fu | 0.14 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-... | 26005536 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 42.0 | nM | 7.38 | Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-... | 26005536 |
| Aromatase | IC50 | = | 1268.0 | nM | 5.9 | Inhibition of CYP19 (unknown origin) using MFC substrate incubated for 30 mins | 26005536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Unchecked | 3 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Rattus norvegicus | 3 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Cytochrome P450 11B2, mitochondrial | 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 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Aromatase | 1 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Steroid 21-hydroxylase | 1 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Cytochrome P450 3A4 | 1 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Cytochrome P450 2C9 | 1 |
| 26005536 | 10.1021/acsmedchemlett.5b00054 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine