Compound Detail
CHEMBL598391
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Basic Information
| ChEMBL ID | CHEMBL598391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGYZLOIBJCHCTI-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
237.1
MW (Da)
2.69
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.84
Ki 1 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.84 | 6.84 | 143.0 | 2 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 6.44 | 6.44 | 363.1 | 2 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.93 | 5.93 | 1174.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 143.0 | nM | 6.84 | Inhibition of human CYP11B1 expressed in chinese hamster V79 cells | 20121113 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 144.54 | nM | 6.84 | Inhibition of human CYP11B1 expressed in chinese hamster V79 cells | 20121113 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 365.0 | nM | 6.44 | Inhibition of human CYP11B2 expressed in chinese hamster V79 cells | 20121113 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 363.08 | nM | 6.44 | Inhibition of human CYP11B2 expressed in chinese hamster V79 cells | 20121113 |
| Alpha-2C adrenergic receptor | Ki | = | 1174.9 | nM | 5.93 | Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor ... | 25648685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25648685 | 10.1016/j.bmc.2015.01.013 | Alpha-2C adrenergic receptor | 4 |
| 20121113 | 10.1021/jm901356d | Cytochrome P450 11B1, mitochondrial | 2 |
| 20121113 | 10.1021/jm901356d | Cytochrome P450 11B2, mitochondrial | 2 |
| 20121113 | 10.1021/jm901356d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine