Compound Detail
CHEMBL2333331
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Basic Information
| ChEMBL ID | CHEMBL2333331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQQDPXLFMKRBHT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
3.98
ALogP
5
HBA
0
HBD
57.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 7.72 | 7.72 | 19.1 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.03 | 7.03 | 92.5 | 1 |
| Aromatase CHEMBL1978 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 19.1 | nM | 7.72 | Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... | 23363058 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 92.5 | nM | 7.03 | Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-... | 23363058 |
| Aromatase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate... | 23363058 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-... | 23363058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23363058 | 10.1021/jm301844q | Aromatase | 1 |
| 23363058 | 10.1021/jm301844q | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 23363058 | 10.1021/jm301844q | Unchecked | 1 |
| 23363058 | 10.1021/jm301844q | Cytochrome P450 11B2, mitochondrial | 1 |
| 23363058 | 10.1021/jm301844q | Cytochrome P450 11B1, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine