Compound Detail
CHEMBL5562495
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COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
Basic Information
| ChEMBL ID | CHEMBL5562495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVLHCHPQYBPEER-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
706.3
MW (Da)
9.95
ALogP
8
HBA
2
HBD
90.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.48 | 6.48 | 334.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.14 | 5.815 | 730.0 | 2 |
| U-87 MG CHEMBL614247 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.73 | 5.73 | 1870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 334.3 | nM | 6.48 | Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using ... | 38739112 |
| Unchecked | IC50 | = | 730.0 | nM | 6.14 | Antiproliferative activity against human U87vIII cells expressing EGFRvIII incub... | 38739112 |
| U-87 MG | IC50 | = | 1080.0 | nM | 5.97 | Antiproliferative activity against human U-87 MG cells incubated for 72 hrs by M... | 38739112 |
| U-251 | IC50 | = | 1870.0 | nM | 5.73 | Antiproliferative activity against human U-251 cells incubated for 72 hrs by MTT... | 38739112 |
| Unchecked | IC50 | = | 3250.0 | nM | 5.49 | 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