Compound Detail
CHEMBL4129549
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4129549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEHNGDZZAYTZLY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
227.2
MW (Da)
2.51
ALogP
3
HBA
0
HBD
41.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 9.2 | nM | 8.04 | Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria a... | 29878770 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as r... | 29878770 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29878770 | 10.1021/acs.jmedchem.8b00328 | ADMET | 2 |
| 29878770 | 10.1021/acs.jmedchem.8b00328 | Cytochrome P450 11B2, mitochondrial | 1 |
| 29878770 | 10.1021/acs.jmedchem.8b00328 | Cytochrome P450 11B1, mitochondrial | 1 |
| 29878770 | 10.1021/acs.jmedchem.8b00328 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine