Compound Detail
CHEMBL4099681
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4099681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVCDOLQLYJGVGJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
3.49
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 7.63 | 7.63 | 23.2 | 1 |
| Steryl-sulfatase CHEMBL3559 | IC50 | 6.98 | 6.98 | 105.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 2.7 | nM | 8.57 | Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1/E1 substrate a... | 28406629 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 23.2 | nM | 7.63 | Inhibition of human placental cytosolic 17beta-HSD2 using [3H]-E2/E2 substrate a... | 28406629 |
| Steryl-sulfatase | IC50 | = | 105.5 | nM | 6.98 | Inhibition of human placental microsomal STS assessed as formation of E1 preincu... | 28406629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28406629 | 10.1021/acs.jmedchem.7b00062 | Steryl-sulfatase | 1 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | No relevant target | 1 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | Unchecked | 1 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
Data from ChEMBL 36 via Core Engine