Compound Detail
CHEMBL1215732
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Basic Information
| ChEMBL ID | CHEMBL1215732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDUUGOAGHNLAIZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
263.3
MW (Da)
4.48
ALogP
1
HBA
0
HBD
12.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 6.41 | 6.41 | 386.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 6.29 | 6.29 | 515.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.17 | 6.17 | 668.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.03 | 6.03 | 928.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 386.0 | nM | 6.41 | Inhibition of human CYP17 expressed in Escherichia coli | 20684610 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 515.0 | nM | 6.29 | Inhibition of human CYP11B2 expressed in hamster fibroblast | 20684610 |
| Cytochrome P450 3A4 | IC50 | = | 668.0 | nM | 6.17 | Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect micros... | 20684610 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 928.0 | nM | 6.03 | Inhibition of human CYP11B1 expressed in hamster fibroblast | 20684610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684610 | 10.1021/jm100317b | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 20684610 | 10.1021/jm100317b | Cytochrome P450 11B1, mitochondrial | 1 |
| 20684610 | 10.1021/jm100317b | Cytochrome P450 11B2, mitochondrial | 1 |
| 20684610 | 10.1021/jm100317b | Aromatase | 1 |
| 20684610 | 10.1021/jm100317b | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine