Compound Detail
CHEMBL4755988
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Basic Information
| ChEMBL ID | CHEMBL4755988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNXWXAJEMKYCOS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
197.2
MW (Da)
1.02
ALogP
5
HBA
1
HBD
67.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.83 | 4.83 | 14810.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.68 | 4.68 | 20810.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.62 | 4.62 | 23810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 81.0 | nM | 7.09 | Inhibition of EGFR-TK (unknown origin) relative to control | 33065442 |
| MCF7 | IC50 | = | 14810.0 | nM | 4.83 | Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... | 33065442 |
| HCT-116 | IC50 | = | 20810.0 | nM | 4.68 | Antitumor activity against human HCT-116 cells assessed as inhibition of cell vi... | 33065442 |
| HepG2 | IC50 | = | 23810.0 | nM | 4.62 | Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... | 33065442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33065442 | 10.1016/j.bmc.2020.115674 | Epidermal growth factor receptor | 2 |
| 33065442 | 10.1016/j.bmc.2020.115674 | HCT-116 | 1 |
| 33065442 | 10.1016/j.bmc.2020.115674 | MCF7 | 1 |
| 33065442 | 10.1016/j.bmc.2020.115674 | HepG2 | 1 |
| 33065442 | 10.1016/j.bmc.2020.115674 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine