Compound Detail
CHEMBL4091166
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O=C(Nc1ccc2nccc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OCC1(OO2)C2CC3CC(C2)CC1C3
Basic Information
| ChEMBL ID | CHEMBL4091166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDUVITZLJUDMKX-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
574.1
MW (Da)
7.63
ALogP
6
HBA
2
HBD
81.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.88 | 6.825 | 132.1 | 2 |
| A549 CHEMBL392 | IC50 | 4.58 | 4.58 | 26120.0 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 4.5 | 4.5 | 31580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 132.1 | nM | 6.88 | Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain ... | 28236592 |
| Epidermal growth factor receptor | IC50 | = | 169.4 | nM | 6.77 | Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 ... | 28236592 |
| A549 | IC50 | = | 26120.0 | nM | 4.58 | Antiproliferative activity against human A549 cells harboring wild type EGFR aft... | 28236592 |
| HCC827 | IC50 | = | 31580.0 | nM | 4.5 | Antiproliferative activity against human HCC827 cells harboring EGFR E746_A750 d... | 28236592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28236592 | 10.1016/j.bmcl.2017.02.023 | Epidermal growth factor receptor | 3 |
| 28236592 | 10.1016/j.bmcl.2017.02.023 | NCI-H1975 | 2 |
| 28236592 | 10.1016/j.bmcl.2017.02.023 | A549 | 1 |
| 28236592 | 10.1016/j.bmcl.2017.02.023 | A-431 | 1 |
| 28236592 | 10.1016/j.bmcl.2017.02.023 | HCC827 | 1 |
| 28236592 | 10.1016/j.bmcl.2017.02.023 | L02 | 1 |
Data from ChEMBL 36 via Core Engine