Compound Detail
CHEMBL3421769
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Basic Information
| ChEMBL ID | CHEMBL3421769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJQHXTMWQLKXLM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
4.28
ALogP
4
HBA
0
HBD
65.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL4970 | IC50 | 6.79 | 6.79 | 163.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.72 | 5.72 | 1894.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11... | 25874338 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11... | 25874338 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 163.0 | nM | 6.79 | Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-d... | 25874338 |
| Aromatase | IC50 | = | 1894.0 | nM | 5.72 | Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H... | 25874338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25874338 | 10.1016/j.ejmech.2015.04.013 | Cytochrome P450 11B1, mitochondrial | 2 |
| 25874338 | 10.1016/j.ejmech.2015.04.013 | Cytochrome P450 11B2, mitochondrial | 1 |
| 25874338 | 10.1016/j.ejmech.2015.04.013 | Aromatase | 1 |
| 25874338 | 10.1016/j.ejmech.2015.04.013 | Unchecked | 1 |
| 25874338 | 10.1016/j.ejmech.2015.04.013 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine