Compound Detail
CHEMBL425194
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Basic Information
| ChEMBL ID | CHEMBL425194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHEUWNKSCXYKBU-QPWUGHHJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
3.83
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 6.68 | 6.68 | 207.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 4.77 | 4.77 | 16982.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 207.0 | nM | 6.68 | Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scin... | 19836949 |
| Estrogen receptor | IC50 | = | 11000.0 | nM | 4.96 | Displacement of [3H]17beta-estradiol from human ERalpha expressed in SF9 cells | 19836949 |
| Aromatase | IC50 | = | 16982.44 | nM | 4.77 | Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... | 33017749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18052315 | 10.1021/jm070639e | Plasma | 5 |
| 19836949 | 10.1016/j.bmcl.2009.09.113 | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 19772289 | 10.1021/jm900921c | 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 | 2 |
| 16078843 | 10.1021/jm050066a | MCF7 | 1 |
| 19836949 | 10.1016/j.bmcl.2009.09.113 | Estrogen receptor | 1 |
| 27687674 | 10.1016/j.bmcl.2016.09.046 | Cytochrome P450 1B1 | 1 |
| 33017749 | 10.1016/j.ejmech.2020.112845 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine