Compound Detail
CHEMBL3622645
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C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN(C)C)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL3622645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOLQJGVNGIZVGW-ZGBFETHSSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
3.58
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.92 | 7.2233 | 1.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1.2 | nM | 8.92 | Inhibition of EGFR (unknown origin) by ELISA method | 26310890 |
| Epidermal growth factor receptor | IC50 | = | 57.0 | nM | 7.24 | Enzyme Assay: BT474 Cell Line: 1. 5×103 cells per well in 100 μl of medium were ... | - |
| Epidermal growth factor receptor | IC50 | = | 3099.0 | nM | 5.51 | Enzyme Assay: A431 Cell Line: 1. 5×103 cells per well in 100 μl of medium were s... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26310890 | 10.1016/j.ejmech.2015.08.026 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine