Compound Detail
CHEMBL3622676
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C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CNC4CC4)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL3622676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUUHKMMSPMWKTL-XBGMYJNYSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
3.77
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 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 471.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 480.2 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 37.9 | % | Rattus norvegicus |
| MRT | 1.7 | hr | Rattus norvegicus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
| Vd | 2.2 | 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 | = | 5.6 | nM | 8.25 | Inhibition of EGFR (unknown origin) by ELISA method | 26310890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26310890 | 10.1016/j.ejmech.2015.08.026 | Mus musculus | 7 |
| 26310890 | 10.1016/j.ejmech.2015.08.026 | Rattus norvegicus | 7 |
| 26310890 | 10.1016/j.ejmech.2015.08.026 | NCI-H1975 | 2 |
| 26310890 | 10.1016/j.ejmech.2015.08.026 | A-431 | 2 |
| 26310890 | 10.1016/j.ejmech.2015.08.026 | Epidermal growth factor receptor | 1 |
| 26310890 | 10.1016/j.ejmech.2015.08.026 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine