Compound Detail
CHEMBL5523403
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COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5523403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFJGGZNITGUTBL-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
751.3
MW (Da)
10.09
ALogP
9
HBA
2
HBD
96.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.83 | 6.83 | 147.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.36 | 6.005 | 440.0 | 2 |
| U-251 CHEMBL615022 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 147.6 | nM | 6.83 | Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using ... | 38739112 |
| Unchecked | IC50 | = | 440.0 | nM | 6.36 | Antiproliferative activity against human U87vIII cells expressing EGFRvIII incub... | 38739112 |
| U-251 | IC50 | = | 1040.0 | nM | 5.98 | Antiproliferative activity against human U-251 cells incubated for 72 hrs by MTT... | 38739112 |
| U-87 MG | IC50 | = | 1350.0 | nM | 5.87 | Antiproliferative activity against human U-87 MG cells incubated for 72 hrs by M... | 38739112 |
| Unchecked | IC50 | = | 2240.0 | nM | 5.65 | Antiproliferative activity against human GL261 cells incubated for 72 hrs by MTT... | 38739112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38739112 | 10.1021/acs.jmedchem.4c00128 | Epidermal growth factor receptor | 2 |
| 38739112 | 10.1021/acs.jmedchem.4c00128 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 2 |
| 38739112 | 10.1021/acs.jmedchem.4c00128 | Unchecked | 2 |
| 38739112 | 10.1021/acs.jmedchem.4c00128 | U-87 MG | 1 |
| 38739112 | 10.1021/acs.jmedchem.4c00128 | U-251 | 1 |
Data from ChEMBL 36 via Core Engine