Compound Detail
CHEMBL5566816
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COc1cc2ncnc(-c3c[nH]nc3-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL5566816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBFGEBRNWJXDQR-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
4.87
ALogP
7
HBA
1
HBD
102.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.22 | 6.6367 | 6.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 300.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 6.0 | nM | 8.22 | Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G121... | 38770784 |
| Epidermal growth factor receptor | IC50 | = | 370.0 | nM | 6.43 | Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic ... | 38770784 |
| Epidermal growth factor receptor | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation trans... | 38770784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38770784 | 10.1021/acs.jmedchem.4c00227 | Epidermal growth factor receptor | 5 |
| 38770784 | 10.1021/acs.jmedchem.4c00227 | Unchecked | 1 |
| 38770784 | 10.1021/acs.jmedchem.4c00227 | No relevant target | 1 |
| 38770784 | 10.1021/acs.jmedchem.4c00227 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine