Compound Detail
CHEMBL4456662
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CCOCCOc1cc2ncnc(Nc3ccc(NCCS(C)(=O)=O)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
Basic Information
| ChEMBL ID | CHEMBL4456662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLYFJPXBPVJURC-VOTSOKGWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
591.1
MW (Da)
3.95
ALogP
10
HBA
3
HBD
134.8
PSA (Ų)
0.18
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC827 CHEMBL4296422 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| A-431 CHEMBL614069 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| MDA-MB-453 CHEMBL614334 | IC50 | 7.9 | 7.9 | 12.7 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 7.18 | 7.18 | 65.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCC827 | IC50 | = | 0.53 | nM | 9.28 | Antiproliferative activity against human HCC827 cells harboring EGFR L858R mutan... | 30600209 |
| A-431 | IC50 | = | 6.48 | nM | 8.19 | Antiproliferative activity against human A431 cells harboring wild-type EGFR aft... | 30600209 |
| MDA-MB-453 | IC50 | = | 12.7 | nM | 7.9 | Antiproliferative activity against human MDA-MB-453 cells after 72 hrs by CCK8 a... | 30600209 |
| NCI-H1975 | IC50 | = | 65.6 | nM | 7.18 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M mu... | 30600209 |
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 |
Data from ChEMBL 36 via Core Engine