Compound Detail
CHEMBL3099683
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Basic Information
| ChEMBL ID | CHEMBL3099683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIVWARVJVDCWCQ-OAHLLOKOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
255.3
MW (Da)
3.21
ALogP
3
HBA
0
HBD
41.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.49 | 7.935 | 3.2 | 2 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 3.2 | nM | 8.49 | Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrat... | 24900631 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 7.2 | nM | 8.14 | Inhibition of human recombinant CYP11B1 using 11-deoxycortisol as substrate by c... | 24900631 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 42.0 | nM | 7.38 | Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiote... | 24900631 |
| Aromatase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human CYP19 preincubated for 10 mins followed by protein addition ... | 24900631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900631 | 10.1021/ml400324c | Cytochrome P450 11B2, mitochondrial | 2 |
| 24900631 | 10.1021/ml400324c | Rattus norvegicus | 1 |
| 24900631 | 10.1021/ml400324c | Cytochrome P450 11B1, mitochondrial | 1 |
| 24900631 | 10.1021/ml400324c | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine