Compound Detail
CHEMBL4449681
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Basic Information
| ChEMBL ID | CHEMBL4449681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STCQWJWPFHTPMN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
390.8
MW (Da)
3.50
ALogP
6
HBA
3
HBD
96.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.47 | 8.52 | 0.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.34 | nM | 9.47 | Inhibition of recombinant human wild type GST-tagged EGFR (668 to 1210 residues)... | 30472599 |
| Epidermal growth factor receptor | IC50 | = | 27.0 | nM | 7.57 | Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western ... | 30472599 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30472599 | 10.1016/j.ejmech.2018.11.029 | Epidermal growth factor receptor | 6 |
| 30472599 | 10.1016/j.ejmech.2018.11.029 | No relevant target | 2 |
| 30472599 | 10.1016/j.ejmech.2018.11.029 | ADMET | 2 |
| 30472599 | 10.1016/j.ejmech.2018.11.029 | A549 | 1 |
| 30472599 | 10.1016/j.ejmech.2018.11.029 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine