Compound Detail
CHEMBL4205392
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Basic Information
| ChEMBL ID | CHEMBL4205392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVZDMLIBOQCFAB-VXGBXAGGSA-N |
1
Targets
3
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
1.16
ALogP
10
HBA
2
HBD
115.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.1 | 7.59 | 8.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 5.6 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 6.0 | nM | 8.22 | Inhibition of EGFR T790M/L858R double mutant (unknown origin) | 28287730 |
| Epidermal growth factor receptor | IC50 | = | 8.0 | nM | 8.1 | Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cell... | 28287730 |
| Epidermal growth factor receptor | IC50 | = | 83.0 | nM | 7.08 | Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells ... | 28287730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28287730 | 10.1021/acs.jmedchem.6b01894 | Epidermal growth factor receptor | 3 |
| 28287730 | 10.1021/acs.jmedchem.6b01894 | ADMET | 2 |
| 28287730 | 10.1021/acs.jmedchem.6b01894 | Unchecked | 1 |
| 28287730 | 10.1021/acs.jmedchem.6b01894 | No relevant target | 1 |
| 28287730 | 10.1021/acs.jmedchem.6b01894 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine