Compound Detail
CHEMBL3746080
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Basic Information
| ChEMBL ID | CHEMBL3746080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBIOLVNQWDPYRD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
364.9
MW (Da)
2.73
ALogP
5
HBA
1
HBD
76.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.96 | 8.555 | 1.1 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 273.64 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 68.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 0.6667 | hr | Rattus norvegicus |
| T1/2 | 0.35 | hr | Homo sapiens |
| T1/2 | 0.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 1.1 | nM | 8.96 | Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrat... | 26540564 |
| Unchecked | IC50 | = | 6.0 | nM | 8.22 | Inhibition of CYP11B2 in cynomolgus monkey adrenal homogenates assessed as inhib... | 26540564 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 7.0 | nM | 8.15 | Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiot... | 26540564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Rattus norvegicus | 4 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Unchecked | 3 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Cytochrome P450 11B2, mitochondrial | 2 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Liver microsome | 2 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Aromatase | 1 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine