Compound Detail
CHEMBL5209075
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COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
Basic Information
| ChEMBL ID | CHEMBL5209075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARIUNSYARKSUAQ-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
585.1
MW (Da)
5.69
ALogP
9
HBA
2
HBD
100.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.38 | 6.38 | 420.0 | 3 |
| A549 CHEMBL392 | IC50 | 6.01 | 6.01 | 970.0 | 2 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.69 | 5.69 | 2050.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 420.0 | nM | 6.38 | Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by mobility shift a... | 35696862 |
| Epidermal growth factor receptor | IC50 | = | 420.0 | nM | 6.38 | Inhibition of EGFR L858R/T790M (unknown origin) | 38879996 |
| Epidermal growth factor receptor | IC50 | = | 420.0 | nM | 6.38 | Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) | 38879996 |
| A549 | IC50 | = | 970.0 | nM | 6.01 | Antiproliferative activity against human A549 cells assessed as cell viability a... | 35696862 |
| A549 | IC50 | = | 970.0 | nM | 6.01 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 38879996 |
| NCI-H1975 | IC50 | = | 2050.0 | nM | 5.69 | Antiproliferative activity against human H1975 cells assessed as cell viability ... | 35696862 |
| NCI-H1975 | IC50 | = | 2050.0 | nM | 5.69 | Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... | 38879996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35696862 | 10.1016/j.ejmech.2022.114492 | Epidermal growth factor receptor | 4 |
| 38879996 | 10.1016/j.bmc.2024.117796 | Epidermal growth factor receptor | 3 |
| 35696862 | 10.1016/j.ejmech.2022.114492 | Unchecked | 1 |
| 35696862 | 10.1016/j.ejmech.2022.114492 | Hepatocyte growth factor receptor | 1 |
| 35696862 | 10.1016/j.ejmech.2022.114492 | A549 | 1 |
| 35696862 | 10.1016/j.ejmech.2022.114492 | NCI-H1975 | 1 |
| 38879996 | 10.1016/j.bmc.2024.117796 | NCI-H1975 | 1 |
| 38879996 | 10.1016/j.bmc.2024.117796 | A549 | 1 |
Data from ChEMBL 36 via Core Engine