Compound Detail
CHEMBL191974
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Basic Information
| ChEMBL ID | CHEMBL191974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKPPZWVFPOQPOT-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
236.3
MW (Da)
3.92
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 7.8 | 7.795 | 16.0 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 6.68 | 6.68 | 211.0 | 2 |
| HeLa CHEMBL399 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 16.0 | nM | 7.8 | Binding affinity for human Estrogen receptor beta | 16098741 |
| Estrogen receptor beta | IC50 | = | 16.3 | nM | 7.79 | Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expr... | 15943471 |
| Estrogen receptor | IC50 | = | 211.0 | nM | 6.68 | Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha exp... | 15943471 |
| Estrogen receptor | IC50 | = | 211.0 | nM | 6.68 | Binding affinity for human Estrogen receptor alpha | 16098741 |
| HeLa | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human HeLa cells after 72 hrs by sulforhodamine B assay | 25240702 |
| MDA-MB-231 | IC50 | = | 10500.0 | nM | 4.98 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... | 25240702 |
| A549 | IC50 | = | 11400.0 | nM | 4.94 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 25240702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15943471 | 10.1021/jm058173s | Estrogen receptor | 2 |
| 16098741 | 10.1016/j.bmcl.2005.07.008 | Estrogen receptor | 2 |
| 18324762 | 10.1021/jm701447v | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 15943471 | 10.1021/jm058173s | Estrogen receptor beta | 1 |
| 16098741 | 10.1016/j.bmcl.2005.07.008 | Estrogen receptor beta | 1 |
| 21211981 | 10.1016/j.bmc.2010.12.013 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 21211981 | 10.1016/j.bmc.2010.12.013 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | MDA-MB-231 | 1 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | A549 | 1 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine