Compound Detail
CHEMBL494713
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Basic Information
| ChEMBL ID | CHEMBL494713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQUARJCMNGAQJX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
5.51
ALogP
3
HBA
0
HBD
31.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 5.36 | 5.36 | 4329.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 M... | 18763754 |
| Aromatase | IC50 | = | 38.0 | nM | 7.42 | Inhibition of human placental microsome CYP19 | 18763754 |
| Cytochrome P450 2C9 | IC50 | = | 64.0 | nM | 7.19 | Inhibition of human recombinant CYP2C9 expressed in baculovirus-infected insect ... | 18763754 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 4329.0 | nM | 5.36 | Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 M... | 18763754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18763754 | 10.1021/jm800683c | Cytochrome P450 2C9 | 3 |
| 18763754 | 10.1021/jm800683c | Cytochrome P450 11B2, mitochondrial | 2 |
| 18763754 | 10.1021/jm800683c | Aromatase | 2 |
| 18763754 | 10.1021/jm800683c | Cytochrome P450 1A2 | 2 |
| 18763754 | 10.1021/jm800683c | Cytochrome P450 2B6 | 2 |
| 18763754 | 10.1021/jm800683c | Cytochrome P450 2C19 | 2 |
| 18763754 | 10.1021/jm800683c | Cytochrome P450 2D6 | 2 |
| 18763754 | 10.1021/jm800683c | Cytochrome P450 3A4 | 2 |
| 18763754 | 10.1021/jm800683c | Cytochrome P450 11B1, mitochondrial | 1 |
| 18763754 | 10.1021/jm800683c | Unchecked | 1 |
| 18763754 | 10.1021/jm800683c | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 21384875 | 10.1021/jm101470k | Aromatase | 1 |
| 21384875 | 10.1021/jm101470k | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine