Compound Detail
CHEMBL3313969
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Basic Information
| ChEMBL ID | CHEMBL3313969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJOFEHGUJFUHSO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
3.18
ALogP
4
HBA
0
HBD
43.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.38 | 8.38 | 4.2 | 2 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 4.2 | nM | 8.38 | Inhibition of human aldosterone synthase expressed in V79 MZ cells | 24422519 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 4.2 | nM | 8.38 | Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticos... | 25711516 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 1770.0 | nM | 5.75 | Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticos... | 25711516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25711516 | 10.1021/acs.jmedchem.5b00079 | ADMET | 3 |
| 24422519 | 10.1021/jm401430e | Cytochrome P450 11B2, mitochondrial | 1 |
| 24422519 | 10.1021/jm401430e | Unchecked | 1 |
| 25711516 | 10.1021/acs.jmedchem.5b00079 | Cytochrome P450 11B2, mitochondrial | 1 |
| 25711516 | 10.1021/acs.jmedchem.5b00079 | Cytochrome P450 11B1, mitochondrial | 1 |
| 25711516 | 10.1021/acs.jmedchem.5b00079 | Unchecked | 1 |
| 25711516 | 10.1021/acs.jmedchem.5b00079 | Aromatase | 1 |
| 25711516 | 10.1021/acs.jmedchem.5b00079 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 25711516 | 10.1021/acs.jmedchem.5b00079 | Cytochrome P450 1A2 | 1 |
| 25711516 | 10.1021/acs.jmedchem.5b00079 | Cytochrome P450 2C9 | 1 |
| 25711516 | 10.1021/acs.jmedchem.5b00079 | Cytochrome P450 2C19 | 1 |
| 25711516 | 10.1021/acs.jmedchem.5b00079 | Cytochrome P450 2D6 | 1 |
| 25711516 | 10.1021/acs.jmedchem.5b00079 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine