Compound Detail
CHEMBL4217992
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CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4217992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYDAZVRNJCOJIB-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
4.27
ALogP
10
HBA
2
HBD
94.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.41 | 7.815 | 3.9 | 4 |
| HCC827 CHEMBL4296422 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 3.9 | nM | 8.41 | Inhibition of wild type EGFR L858R mutant (unknown origin) using Poly (Glu, Tyr)... | 29466773 |
| Epidermal growth factor receptor | IC50 | = | 4.6 | nM | 8.34 | Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate... | 29466773 |
| Epidermal growth factor receptor | IC50 | = | 54.1 | nM | 7.27 | Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Pol... | 29466773 |
| Epidermal growth factor receptor | IC50 | = | 57.7 | nM | 7.24 | Inhibition of wild type EGFR L858R/T790M double mutant (unknown origin) using Po... | 29466773 |
| HCC827 | IC50 | = | 110.0 | nM | 6.96 | Antiproliferative activity against human HCC827 cells harboring EGFR E746-A750 d... | 29466773 |
| A549 | IC50 | = | 550.0 | nM | 6.26 | Antiproliferative activity against human A549 cells harboring wild type EGFR aft... | 29466773 |
| NCI-H1975 | IC50 | = | 680.0 | nM | 6.17 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 29466773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29466773 | 10.1016/j.ejmech.2018.02.051 | Epidermal growth factor receptor | 4 |
| 29466773 | 10.1016/j.ejmech.2018.02.051 | HCC827 | 3 |
| 29466773 | 10.1016/j.ejmech.2018.02.051 | NCI-H1975 | 1 |
| 29466773 | 10.1016/j.ejmech.2018.02.051 | A549 | 1 |
Data from ChEMBL 36 via Core Engine