Compound Detail
CHEMBL5556281
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COc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCOc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
Basic Information
| ChEMBL ID | CHEMBL5556281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGMKJWDGNACVOF-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
707.2
MW (Da)
9.69
ALogP
8
HBA
2
HBD
86.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.31 | 7.31 | 48.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.54 | 6.225 | 290.0 | 2 |
| U-87 MG CHEMBL614247 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.89 | 5.89 | 1290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 48.6 | nM | 7.31 | Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using ... | 38739112 |
| Unchecked | IC50 | = | 290.0 | nM | 6.54 | Antiproliferative activity against human U87vIII cells expressing EGFRvIII incub... | 38739112 |
| U-87 MG | IC50 | = | 840.0 | nM | 6.08 | Antiproliferative activity against human U-87 MG cells incubated for 72 hrs by M... | 38739112 |
| Unchecked | IC50 | = | 1240.0 | nM | 5.91 | Antiproliferative activity against human GL261 cells incubated for 72 hrs by MTT... | 38739112 |
| U-251 | IC50 | = | 1290.0 | nM | 5.89 | Antiproliferative activity against human U-251 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