Compound Detail
CHEMBL4064200
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Basic Information
| ChEMBL ID | CHEMBL4064200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFMRDPIYQDXESU-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.9
MW (Da)
3.87
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 8.47 | 8.1967 | 3.4 | 3 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.99 | 7.6 | 10.2 | 2 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 7.72 | 7.72 | 19.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 3.4 | nM | 8.47 | Inhibition of STS in human T47D cells preincubated for 1 hr followed by addition... | 28406629 |
| Steryl-sulfatase | IC50 | = | 3.9 | nM | 8.41 | Irreversible inhibition of STS in human T47D cells preincubated for 2 hrs follow... | 28406629 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 10.2 | nM | 7.99 | Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1/E1 substrate a... | 28406629 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 19.1 | nM | 7.72 | Inhibition of human placental cytosolic 17beta-HSD2 using [3H]-E2/E2 substrate a... | 28406629 |
| Steryl-sulfatase | IC50 | = | 19.4 | nM | 7.71 | Inhibition of human placental microsomal STS assessed as formation of E1 preincu... | 28406629 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 60.9 | nM | 7.21 | Inhibition of 17beta-HSD1 in human T47D cells preincubated for 1 hr followed by ... | 28406629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28406629 | 10.1021/acs.jmedchem.7b00062 | Steryl-sulfatase | 3 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | T47D | 1 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | No relevant target | 1 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine