Compound Detail
CHEMBL5797736
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COc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4cc5ncnn5cc4F)c(C)c3)ncnc2c1
Basic Information
| ChEMBL ID | CHEMBL5797736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHOPHRHAXOWMRK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
5.38
ALogP
10
HBA
1
HBD
98.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.94 | 7.94 | 11.6 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.54 | 5.54 | 2918.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 11.6 | nM | 7.94 | Inhibition Assay: HER2: The compounds' inhibition of target modulation were dete... | - |
| Epidermal growth factor receptor | IC50 | = | 2918.0 | nM | 5.54 | Inhibition Assay: EGFR: The compounds' inhibition of target modulation were dete... | - |
Data from ChEMBL 36 via Core Engine