Compound Detail
CHEMBL1645412
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Basic Information
| ChEMBL ID | CHEMBL1645412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMHXOAPLNZOELY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
223.2
MW (Da)
2.21
ALogP
3
HBA
1
HBD
65.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 7.11 | 6.725 | 78.0 | 2 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 78.0 | nM | 7.11 | Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells ... | 21129965 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 454.0 | nM | 6.34 | Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harbo... | 32530624 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 ... | 21129965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21129965 | 10.1016/j.bmcl.2010.11.040 | Cytochrome P450 11B1, mitochondrial | 2 |
| 21129965 | 10.1016/j.bmcl.2010.11.040 | Cytochrome P450 11B2, mitochondrial | 2 |
| 21129965 | 10.1016/j.bmcl.2010.11.040 | Unchecked | 1 |
| 21129965 | 10.1016/j.bmcl.2010.11.040 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 21129965 | 10.1016/j.bmcl.2010.11.040 | Aromatase | 1 |
| 32530624 | 10.1021/acs.jmedchem.0c00233 | Unchecked | 1 |
| 32530624 | 10.1021/acs.jmedchem.0c00233 | Cytochrome P450 11B1, mitochondrial | 1 |
| 32530624 | 10.1021/acs.jmedchem.0c00233 | Cytochrome P450 11B2, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine