Compound Detail
CHEMBL4638997
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CC4(CF)CC4)C3)cc2F)N1CC(C)(C)F
Basic Information
| ChEMBL ID | CHEMBL4638997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYNSFMFVGGKNMA-KWMCUTETSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
6.34
ALogP
3
HBA
1
HBD
31.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| MCF7 CHEMBL387 | 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 | IC50 | = | 0.52 | nM | 9.28 | Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst... | 32551022 |
| MCF7 | IC50 | = | 5.6 | nM | 8.25 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 32551022 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32551022 | 10.1021/acsmedchemlett.0c00224 | Estrogen receptor | 2 |
| 32551022 | 10.1021/acsmedchemlett.0c00224 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine