Compound Detail
CHEMBL5549855
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C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3cc(C)c(Oc4ccc5c(c4)ncn5C)c(F)c3)c3c(C)ncnc31)C2
Basic Information
| ChEMBL ID | CHEMBL5549855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUWPCBYWKKXIQR-ZBYYUNFXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
5.81
ALogP
8
HBA
0
HBD
91.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 51.0 | nM | 7.29 | Inhibition of human HER2 YVMA mutant phosphorylation expressed in mouse NIH3T3 c... | 38820338 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 73.0 | nM | 7.14 | Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for... | 38820338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38820338 | 10.1021/acs.jmedchem.4c00978 | ADMET | 8 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Unchecked | 2 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Epidermal growth factor receptor | 2 |
| 38820338 | 10.1021/acs.jmedchem.4c00978 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine