Compound Detail
CHEMBL4465139
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOCCOc1cc2ncnc(Nc3ccc(OCC(F)(F)F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
Basic Information
| ChEMBL ID | CHEMBL4465139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHYJFFIUGFCJAS-AATRIKPKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
568.0
MW (Da)
5.44
ALogP
8
HBA
2
HBD
97.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-453 CHEMBL614334 | IC50 | 8.59 | 8.59 | 2.5 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| A-431 CHEMBL614069 | IC50 | 7.19 | 7.19 | 64.1 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.97 | 6.97 | 106.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-453 | IC50 | = | 2.55 | nM | 8.59 | Antiproliferative activity against human MDA-MB-453 cells after 72 hrs by CCK8 a... | 30600209 |
| HCC827 | IC50 | = | 2.9 | nM | 8.54 | Antiproliferative activity against human HCC827 cells harboring EGFR L858R mutan... | 30600209 |
| A-431 | IC50 | = | 64.13 | nM | 7.19 | Antiproliferative activity against human A431 cells harboring wild-type EGFR aft... | 30600209 |
| NCI-H1975 | IC50 | = | 106.8 | nM | 6.97 | 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