Compound Detail
CHEMBL3622679
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C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CNC(C)C)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL3622679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMCYOYPVLDNCBF-JLXBBBJOSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
4.02
ALogP
7
HBA
3
HBD
97.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 92.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 105.3 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 170.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 5.0 | % | Rattus norvegicus |
| MRT | 2.6 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| Vd | 7.4 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 6.4 | nM | 8.19 | Inhibition of EGFR (unknown origin) by ELISA method | 26310890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26310890 | 10.1016/j.ejmech.2015.08.026 | Rattus norvegicus | 7 |
| 26310890 | 10.1016/j.ejmech.2015.08.026 | NCI-H1975 | 3 |
| 26310890 | 10.1016/j.ejmech.2015.08.026 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine