Compound Detail
CHEMBL5596876
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COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
Basic Information
| ChEMBL ID | CHEMBL5596876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZRNZXPMNJNRPE-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
615.2
MW (Da)
4.24
ALogP
10
HBA
2
HBD
106.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 10.1 | 9.3933 | 0.1 | 3 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.08 | nM | 10.1 | Kinase Inhibitory Activity Assay: The inhibitory activity on a C797S-containing ... | - |
| Epidermal growth factor receptor | IC50 | = | 0.4 | nM | 9.4 | Kinase Inhibitory Activity Assay: The inhibitory activity on a C797S-containing ... | - |
| Hepatocyte growth factor receptor | IC50 | = | 1.0 | nM | 9.0 | Kinase Inhibitory Activity Assay: The inhibitory activity on a C797S-containing ... | - |
| Epidermal growth factor receptor | IC50 | = | 2.09 | nM | 8.68 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) | 39143914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39143914 | 10.1021/acs.jmedchem.4c00361 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine