Compound Detail
CHEMBL4450824
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Basic Information
| ChEMBL ID | CHEMBL4450824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCHJBACVJHXLGX-AATRIKPKSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
502.0
MW (Da)
5.03
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC827 CHEMBL4296422 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.81 | 8.81 | 1.5 | 2 |
| A-431 CHEMBL614069 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 7.38 | 7.38 | 41.7 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.08 | 7.08 | 83.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCC827 | IC50 | = | 0.55 | nM | 9.26 | Antiproliferative activity against human HCC827 cells harboring EGFR L858R mutan... | 30600209 |
| Epidermal growth factor receptor | IC50 | = | 1.54 | nM | 8.81 | Inhibition of recombinant human GST-tagged EGFR catalytic domain (668 to 1210 re... | 30600209 |
| Epidermal growth factor receptor | IC50 | = | 1.54 | nM | 8.81 | HTRF kinEASE TK: The kinase analysis in vitro was performed using the HTRF kinEA... | - |
| A-431 | IC50 | = | 5.86 | nM | 8.23 | Antiproliferative activity against human A431 cells harboring wild-type EGFR aft... | 30600209 |
| NCI-H1975 | IC50 | = | 41.73 | nM | 7.38 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M mu... | 30600209 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 83.84 | nM | 7.08 | Inhibition of recombinant human His-tagged HER2 catalytic domain (676 to 1255 re... | 30600209 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 83.8 | nM | 7.08 | HTRF kinEASE TK: The kinase analysis in vitro was performed using the HTRF kinEA... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30600209 | 10.1016/j.bmcl.2018.12.056 | NCI-H1975 | 1 |
| 30600209 | 10.1016/j.bmcl.2018.12.056 | HCC827 | 1 |
| 30600209 | 10.1016/j.bmcl.2018.12.056 | A-431 | 1 |
| 30600209 | 10.1016/j.bmcl.2018.12.056 | MDA-MB-453 | 1 |
| 30600209 | 10.1016/j.bmcl.2018.12.056 | Epidermal growth factor receptor | 1 |
| 30600209 | 10.1016/j.bmcl.2018.12.056 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine