Compound Detail
CHEMBL598389
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Basic Information
| ChEMBL ID | CHEMBL598389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGHAOTHIDTUSJY-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
173.2
MW (Da)
1.51
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.63
Ki 2 meas. best 2.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.63 | 6.63 | 234.4 | 2 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 2.93 | 2.875 | 1180000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 236.0 | nM | 6.63 | Inhibition of human CYP11B1 expressed in chinese hamster V79 cells | 20121113 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 234.42 | nM | 6.63 | Inhibition of human CYP11B1 expressed in chinese hamster V79 cells | 20121113 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human CYP11B2 expressed in chinese hamster V79 cells | 20121113 |
| Unchecked | Ki | = | 1180000.0 | nM | 2.93 | Un-competitive inhibition of metallo-beta-lactamase IMP-1 expressed in Escherich... | 21536436 |
| Unchecked | Ki | = | 1510000.0 | nM | 2.82 | Competitive inhibition of metallo-beta-lactamase IMP-1 expressed in Escherichia ... | 21536436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20121113 | 10.1021/jm901356d | Cytochrome P450 11B1, mitochondrial | 2 |
| 20121113 | 10.1021/jm901356d | Cytochrome P450 11B2, mitochondrial | 2 |
| 21536436 | 10.1016/j.bmcl.2011.04.027 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine