Compound Detail
CHEMBL244813
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CCOC(=O)c1ccc2[nH]c3c(C(F)(F)C(F)(F)C(F)(F)F)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1
Basic Information
| ChEMBL ID | CHEMBL244813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGMAEWVLSQYZNG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
568.5
MW (Da)
7.60
ALogP
4
HBA
2
HBD
84.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 90.0 | nM | 7.05 | Antitumor activity against MCF7 cells | 17602463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17602463 | 10.1021/jm070040e | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine