Compound Detail
CHEMBL3747269
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Basic Information
| ChEMBL ID | CHEMBL3747269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEXRJWZOURZUCX-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
267.7
MW (Da)
3.77
ALogP
3
HBA
0
HBD
41.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.6 | 8.5 | 2.5 | 2 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.97 | 6.97 | 107.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL3237 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.7833 | hr | Rattus norvegicus |
| T1/2 | 4.317 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 2.5 | nM | 8.6 | Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrat... | 26540564 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 4.0 | nM | 8.4 | Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiot... | 26540564 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 107.0 | nM | 6.97 | Inhibition of CYP11B1 (unknown origin) | 38820853 |
| Amine oxidase [flavin-containing] A | IC50 | = | 210.0 | nM | 6.68 | Inhibition of MAO-A (unknown origin) | 26540564 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of recombinant rat CYP11B2 using 11-deoxycorticosterone as substrate ... | 26540564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Cytochrome P450 11B2, mitochondrial | 3 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Liver microsome | 2 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Unchecked | 1 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Aromatase | 1 |
| 26540564 | 10.1021/acs.jmedchem.5b01545 | Amine oxidase [flavin-containing] A | 1 |
| 38820853 | 10.1016/j.ejmech.2024.116521 | Cytochrome P450 11B1, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine