Compound Detail
CHEMBL5199169
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COc1cc(N(C)CCN(C)C)c(NC(=O)c2ncccn2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
Basic Information
| ChEMBL ID | CHEMBL5199169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBOAFSSMPYWBDR-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
4.43
ALogP
10
HBA
2
HBD
113.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.52 | 7.0667 | 30.0 | 3 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.19 | 6.19 | 650.0 | 2 |
| A549 CHEMBL392 | IC50 | 5.6 | 5.6 | 2490.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 30.0 | nM | 7.52 | Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay | 35696862 |
| Epidermal growth factor receptor | IC50 | = | 146.0 | nM | 6.84 | Inhibition of wild type EGFR (unknown origin) by mobility shift assay | 35696862 |
| Epidermal growth factor receptor | IC50 | = | 146.0 | nM | 6.84 | Inhibition of human wild-type EGFR | 38879996 |
| NCI-H1975 | IC50 | = | 650.0 | nM | 6.19 | Antiproliferative activity against human H1975 cells assessed as cell viability ... | 35696862 |
| NCI-H1975 | IC50 | = | 650.0 | nM | 6.19 | Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... | 38879996 |
| A549 | IC50 | = | 2490.0 | nM | 5.6 | Antiproliferative activity against human A549 cells assessed as cell viability a... | 35696862 |
| A549 | IC50 | = | 2490.0 | nM | 5.6 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 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