Compound Detail
CHEMBL4778502
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Basic Information
| ChEMBL ID | CHEMBL4778502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABGXDJDXYCHCQN-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
5.07
ALogP
8
HBA
2
HBD
94.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.83 | 6.79 | 146.9 | 2 |
| A-431 CHEMBL614069 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.58 | 4.58 | 26300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 146.9 | nM | 6.83 | Inhibition of human EGFR cytoplasmic domain L858R/T790M mutant (669 to 1210 resi... | 31869655 |
| Epidermal growth factor receptor | IC50 | = | 178.8 | nM | 6.75 | Inhibition of wild type N-terminal GST-tagged human EGFR cytoplasmic domain (669... | 31869655 |
| A-431 | IC50 | = | 3400.0 | nM | 5.47 | Antiproliferative activity against human A-431 cells harboring wild type EGFR as... | 31869655 |
| U-87 MG | IC50 | = | 4500.0 | nM | 5.35 | Antiproliferative activity against human U-87MG cells harboring wild type EGFR a... | 31869655 |
| NCI-H1975 | IC50 | = | 7800.0 | nM | 5.11 | Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... | 31869655 |
| Unchecked | IC50 | = | 26300.0 | nM | 4.58 | Antiproliferative activity against human U87MG Human EGFR vIII cells overexpress... | 31869655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31869655 | 10.1016/j.ejmech.2019.111966 | Epidermal growth factor receptor | 4 |
| 31869655 | 10.1016/j.ejmech.2019.111966 | A-431 | 1 |
| 31869655 | 10.1016/j.ejmech.2019.111966 | NCI-H1975 | 1 |
| 31869655 | 10.1016/j.ejmech.2019.111966 | U-87 MG | 1 |
| 31869655 | 10.1016/j.ejmech.2019.111966 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine