Compound Detail
CHEMBL4577883
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COC[C@@H](C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
Basic Information
| ChEMBL ID | CHEMBL4577883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHGKHVDHBHYHFY-LLYBFZRZSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
488.0
MW (Da)
4.64
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC827 CHEMBL4296422 | IC50 | 9.57 | 9.57 | 0.3 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.03 | 9.025 | 0.9 | 2 |
| A-431 CHEMBL614069 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 7.3 | 7.3 | 49.9 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.83 | 6.83 | 148.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCC827 | IC50 | = | 0.27 | nM | 9.57 | Antiproliferative activity against human HCC827 cells harboring EGFR L858R mutan... | 30600209 |
| Epidermal growth factor receptor | IC50 | = | 0.94 | nM | 9.03 | Inhibition of recombinant human GST-tagged EGFR catalytic domain (668 to 1210 re... | 30600209 |
| Epidermal growth factor receptor | IC50 | = | 0.95 | nM | 9.02 | HTRF kinEASE TK: The kinase analysis in vitro was performed using the HTRF kinEA... | - |
| A-431 | IC50 | = | 43.03 | nM | 7.37 | Antiproliferative activity against human A431 cells harboring wild-type EGFR aft... | 30600209 |
| NCI-H1975 | IC50 | = | 49.92 | nM | 7.3 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M mu... | 30600209 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 148.3 | nM | 6.83 | Inhibition of recombinant human His-tagged HER2 catalytic domain (676 to 1255 re... | 30600209 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 148.0 | nM | 6.83 | 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