Compound Detail
CHEMBL13784
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Basic Information
| ChEMBL ID | CHEMBL13784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLYGQJXMRPZYHQ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
203.2
MW (Da)
1.84
ALogP
4
HBA
0
HBD
61.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 7.55 | 7.22 | 28.2 | 2 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 5.14 | 4.87 | 7170.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 28.18 | nM | 7.55 | Inhibition of human placental microsome CYP19 | 16279787 |
| Aromatase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of aromatase | 19608417 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 7170.0 | nM | 5.14 | Inhibition of rat microsomal 17,20-lyase component of P450-17alpha | 16750362 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 25380.0 | nM | 4.6 | Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha | 16750362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 4020834 | 10.1021/jm00146a028 | Epoxide hydrolase 1 | 2 |
| 16750362 | 10.1016/j.bmcl.2006.05.070 | Steroid 17-alpha-hydroxylase/17,20 lyase | 2 |
| 4020834 | 10.1021/jm00146a028 | Unchecked | 1 |
| 4020834 | 10.1021/jm00146a028 | No relevant target | 1 |
| 16279787 | 10.1021/jm058042r | Aromatase | 1 |
| 19608417 | 10.1016/j.bmcl.2009.06.070 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine