Compound Detail
CHEMBL4101118
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Basic Information
| ChEMBL ID | CHEMBL4101118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEGPECKYOMCCBM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
2.45
ALogP
6
HBA
2
HBD
95.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 6.72 | 6.72 | 192.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL3621020 | IC50 | 5.5 | 5.5 | 3127.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 192.0 | nM | 6.72 | Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone... | 28359792 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 3127.0 | nM | 5.5 | Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone ... | 28359792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28359792 | 10.1016/j.bmcl.2017.03.034 | Cytochrome P450 11B2, mitochondrial | 2 |
| 28359792 | 10.1016/j.bmcl.2017.03.034 | Cytochrome P450 11B1, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine