Compound Detail
CHEMBL3747562
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Basic Information
| ChEMBL ID | CHEMBL3747562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNQXIRZDOXDTMH-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
18
PK Parameters
10
Publications
0
Known Names
Molecular Properties
388.9
MW (Da)
3.20
ALogP
5
HBA
1
HBD
87.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.43
EC50 1 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.43 | 8.335 | 3.7 | 2 |
| Cynomolgus monkey CHEMBL613847 | EC50 | 8.07 | 8.07 | 8.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL3237 | IC50 | 4.56 | 4.56 | 27400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2249.67 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 768.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1030.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1270.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 2180.0 | ng.hr.mL-1 | Homo sapiens |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 300.86 | nM | Homo sapiens |
| Cmax | 444.87 | nM | Homo sapiens |
| Cmax | 444.87 | nM | Homo sapiens |
| Cmax | 786.88 | nM | Homo sapiens |
| F | 84.0 | % | Rattus norvegicus |
| T1/2 | 0.4667 | hr | Rattus norvegicus |
| T1/2 | 1.283 | hr | Homo sapiens |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Homo sapiens |
| Tmax | 3.0 | hr | Homo sapiens |
| Tmax | 4.0 | hr | Homo sapiens |
| Tmax | 4.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 3.7 | nM | 8.43 | Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrat... | 26540564 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 5.8 | nM | 8.24 | Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiot... | 26540564 |
| Cynomolgus monkey | EC50 | = | 8.5 | nM | 8.07 | Decrease in ACTH-stimulated plasma aldosterone level in po dosed chair-trained c... | 26540564 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of CYP11B2 in cynomolgus monkey adrenal homogenates assessed as inhib... | 26540564 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 370.0 | nM | 6.43 | Inhibition of CYP11B1 (unknown origin) | 38820853 |
| Aromatase | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of human CYP19 preincubated for 10 mins with NADPH followed by protei... | 26540564 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 27400.0 | nM | 4.56 | Inhibition of recombinant rat CYP11B2 using 11-deoxycorticosterone as substrate ... | 26540564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Homo sapiens | 26 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Cynomolgus monkey | 6 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Rattus norvegicus | 4 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Cytochrome P450 11B2, mitochondrial | 3 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Unchecked | 3 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Aromatase | 2 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Liver microsome | 2 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Plasma | 2 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | No relevant target | 1 |
| 38820853 | 10.1016/j.ejmech.2024.116521 | Cytochrome P450 11B1, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine