Compound Detail
CHEMBL4877452
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Basic Information
| ChEMBL ID | CHEMBL4877452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCENINCJNPAQOK-CIAFOILYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
4.17
ALogP
7
HBA
3
HBD
97.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.75 | 6.75 | 178.1 | 1 |
| A549 CHEMBL392 | IC50 | 5.49 | 5.49 | 3220.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.13 | 5.13 | 7490.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.76 | 4.76 | 17280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 178.1 | nM | 6.75 | Inhibition of EGFR (unknown origin) | 33771586 |
| A549 | IC50 | = | 3220.0 | nM | 5.49 | Cytotoxicity against human A549 cells incubated for 2 to 4 hrs by MTT assay | 33771586 |
| MCF7 | IC50 | = | 7490.0 | nM | 5.13 | Cytotoxicity against human MCF7 cells incubated for 2 to 4 hrs by MTT assay | 33771586 |
| Unchecked | IC50 | = | 17280.0 | nM | 4.76 | Cytotoxicity against human PCS-800-011 cells | 33771586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33771586 | 10.1016/j.bmcl.2021.127987 | Unchecked | 1 |
| 33771586 | 10.1016/j.bmcl.2021.127987 | A549 | 1 |
| 33771586 | 10.1016/j.bmcl.2021.127987 | MCF7 | 1 |
| 33771586 | 10.1016/j.bmcl.2021.127987 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine