Compound Detail
CHEMBL5173602
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CC(F)(F)c1cc(Cl)ccc1-c1sc2cc(C(=O)O)ccc2c1Oc1ccc(O[C@@H]2CCN(CCCF)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5173602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEZKNQRWRHBGHD-JOCHJYFZSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
590.1
MW (Da)
8.64
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.0
IC50 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 1.0 | nM | 9.0 | Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Wes... | 35357160 |
| MCF7 | IC50 | = | 4.2 | nM | 8.38 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 35357160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Estrogen receptor | 2 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine