Compound Detail
CHEMBL3099696
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Basic Information
| ChEMBL ID | CHEMBL3099696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQBBLIGVEXCCQK-CQSZACIVSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
223.3
MW (Da)
2.60
ALogP
3
HBA
0
HBD
41.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 9.05 | 8.575 | 0.9 | 2 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL3237 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL4970 | IC50 | 6.41 | 6.41 | 386.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrat... | 24900631 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human recombinant CYP11B1 using 11-deoxycortisol as substrate by c... | 24900631 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 8.0 | nM | 8.1 | Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiote... | 24900631 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 24.0 | nM | 7.62 | Inhibition of rat recombinant CYP11B2 using 11-deoxycorticosterone as substrate ... | 24900631 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 386.0 | nM | 6.41 | Inhibition of rat recombinant CYP11B1 using 11-deoxycortisol as substrate by cel... | 24900631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900631 | 10.1021/ml400324c | Cytochrome P450 11B2, mitochondrial | 3 |
| 24900631 | 10.1021/ml400324c | Cytochrome P450 11B1, mitochondrial | 2 |
| 24900631 | 10.1021/ml400324c | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine