Compound Detail
CHEMBL4129619
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Basic Information
| ChEMBL ID | CHEMBL4129619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMEJWLIRFCSQMK-CQSZACIVSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
335.3
MW (Da)
2.66
ALogP
6
HBA
0
HBD
76.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Tmax | 4.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 4.7 | nM | 8.33 | Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria a... | 29878770 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 1100.0 | nM | 5.96 | 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 | 4 |
| 29878770 | 10.1021/acs.jmedchem.8b00328 | Cynomolgus monkey | 3 |
| 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 |
| 29878770 | 10.1021/acs.jmedchem.8b00328 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine