Compound Detail
CHEMBL4060067
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Basic Information
| ChEMBL ID | CHEMBL4060067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIJWHUUSJSFFPQ-SMUZHKEXSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
429.6
MW (Da)
4.77
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Ki 1 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 0.18 | nM | 9.74 | Displacement of [3H]estradiol from full-length human ERalpha receptor by scintil... | 28657320 |
| MCF7 | IC50 | = | 2.4 | nM | 8.62 | Antiproliferative activity against ER-positive human MCF7 cells after 6 days by ... | 28657320 |
| Estrogen receptor | IC50 | = | 5.6 | nM | 8.25 | Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Wes... | 28657320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28657320 | 10.1021/acs.jmedchem.7b00585 | Estrogen receptor | 4 |
| 28657320 | 10.1021/acs.jmedchem.7b00585 | MCF7 | 2 |
| 28657320 | 10.1021/acs.jmedchem.7b00585 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine