Compound Detail
CHEMBL5266834
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C=CC(=O)Nc1cc(Nc2ncc(-c3ccnn3C)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
Basic Information
| ChEMBL ID | CHEMBL5266834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOTYHUHTSCFCTA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
5.32
ALogP
10
HBA
2
HBD
105.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.755 | 11.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 884.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2951.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 359.88 | nM | Mus musculus |
| Cmax | 528.27 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Inhibition of mouse EGFR D770_N771insNPG mutant stably expressed in mouse BaF3 c... | 36423823 |
| Epidermal growth factor receptor | IC50 | = | 23.0 | nM | 7.64 | Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated fo... | 36423823 |
| Unchecked | IC50 | = | 28.0 | nM | 7.55 | Inhibition of mouse EGFR V769_D770insASV mutant stably expressed in mouse BaF3 c... | 36423823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36423823 | 10.1016/j.bmcl.2022.129084 | ADMET | 4 |
| 36423823 | 10.1016/j.bmcl.2022.129084 | Unchecked | 2 |
| 36423823 | 10.1016/j.bmcl.2022.129084 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine