Compound Detail
CHEMBL189051
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Basic Information
| ChEMBL ID | CHEMBL189051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVITVXNLPKMREE-JPVZDGGYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
349.3
MW (Da)
4.58
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.63
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 6.63 | 6.63 | 233.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.62 | 5.62 | 2398.8 | 1 |
| Steryl-sulfatase CHEMBL3559 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | Ki | = | 100.0 | nM | 7.0 | Competitive inhibition of human aromatase extracted from placental microsomes af... | 26469743 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 233.0 | nM | 6.63 | Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scin... | 19836949 |
| Aromatase | IC50 | = | 2398.83 | nM | 5.62 | Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... | 33017749 |
| Steryl-sulfatase | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substra... | 21925885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19836949 | 10.1016/j.bmcl.2009.09.113 | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 16078843 | 10.1021/jm050066a | MCF7 | 1 |
| 21925885 | 10.1016/j.bmc.2011.08.046 | Steryl-sulfatase | 1 |
| 26469743 | 10.1016/j.ejmech.2015.09.038 | Aromatase | 1 |
| 33017749 | 10.1016/j.ejmech.2020.112845 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine