Compound Detail
CHEMBL4590512
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Basic Information
| ChEMBL ID | CHEMBL4590512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPISKPDWHPKFOT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
304.3
MW (Da)
4.44
ALogP
1
HBA
2
HBD
44.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| T47D CHEMBL614361 | IC50 | 4.55 | 4.55 | 28230.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.51 | 4.51 | 30630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1.76 | nM | 8.75 | Inhibition of estrogen receptor-alpha (unknown origin) by ELISA | 30731397 |
| T47D | IC50 | = | 28230.0 | nM | 4.55 | Antiproliferative activity against human T47D cells after 24 hrs by MTT assay | 30731397 |
| MCF7 | IC50 | = | 30630.0 | nM | 4.51 | Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay | 30731397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30731397 | 10.1016/j.ejmech.2019.01.068 | Ehrlich | 5 |
| 30731397 | 10.1016/j.ejmech.2019.01.068 | ADMET | 4 |
| 30731397 | 10.1016/j.ejmech.2019.01.068 | Mus musculus | 4 |
| 30731397 | 10.1016/j.ejmech.2019.01.068 | Estrogen receptor | 1 |
| 30731397 | 10.1016/j.ejmech.2019.01.068 | T47D | 1 |
| 30731397 | 10.1016/j.ejmech.2019.01.068 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine