Compound Detail
CHEMBL4516755
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Basic Information
| ChEMBL ID | CHEMBL4516755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZKZSJWTMHUPTI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
286.4
MW (Da)
3.28
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 6.69 | 6.69 | 204.8 | 1 |
| Aromatase CHEMBL1978 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.43 | 4.43 | 37200.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.24 | 4.24 | 57130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 204.75 | nM | 6.69 | Inhibition of estrogen receptor-alpha (unknown origin) by ELISA | 30731397 |
| Aromatase | IC50 | = | 490.0 | nM | 6.31 | Inhibition of recombinant human aromatase preincubated for 10 mins followed by s... | 31732252 |
| MCF7 | IC50 | = | 37200.0 | nM | 4.43 | Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay | 30731397 |
| T47D | IC50 | = | 57130.0 | nM | 4.24 | Antiproliferative activity against human T47D cells after 24 hrs by MTT assay | 30731397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31732252 | 10.1016/j.ejmech.2019.111815 | MCF7 | 9 |
| 31732252 | 10.1016/j.ejmech.2019.111815 | Aromatase | 2 |
| 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