Compound Detail
CHEMBL5221067
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Basic Information
| ChEMBL ID | CHEMBL5221067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBVURLSKTNUMDI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
2.82
ALogP
6
HBA
3
HBD
106.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.33 | 9.33 | 0.5 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 7.9 | 7.9 | 12.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 0.14 | nM | 9.85 | Inhibition of HER2 (unknown origin) incubated for 1 hr in presence of ATP by Kin... | 35696863 |
| Epidermal growth factor receptor | IC50 | = | 0.47 | nM | 9.33 | Inhibition of EGFR (unknown origin) incubated for 1 hr in presence of ATP by Kin... | 35696863 |
| NCI-H1299 | IC50 | = | 12.5 | nM | 7.9 | Cytotoxicity against human NCI-H1299 cells assessed as cell growth inhibition in... | 35696863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35696863 | 10.1016/j.ejmech.2022.114502 | NCI-H1299 | 1 |
| 35696863 | 10.1016/j.ejmech.2022.114502 | Epidermal growth factor receptor | 1 |
| 35696863 | 10.1016/j.ejmech.2022.114502 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine