Compound Detail
CHEMBL5572504
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Basic Information
| ChEMBL ID | CHEMBL5572504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMZRZFFJJZHENK-QPJJXVBHSA-N |
4
Targets
5
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
423.9
MW (Da)
4.60
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.18 | 7.165 | 66.1 | 2 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.95 | 6.95 | 113.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1874.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2654.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 26.8 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.548 | ug.mL-1 | Rattus norvegicus |
| F | 42.5 | % | Rattus norvegicus |
| T1/2 | 2.77 | hr | Rattus norvegicus |
| T1/2 | 4.51 | hr | Rattus norvegicus |
| Tmax | 0.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.16 | nM | 9.8 | Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (... | 38518121 |
| HCC827 | IC50 | = | 0.24 | nM | 9.62 | Antiproliferative activity against human HCC827 cells by CellTiter-Glo assay | 38518121 |
| BaF3 | IC50 | = | 66.1 | nM | 7.18 | Antiproliferative activity against mouse BaF3 cells harboring EGFR D770_N771insS... | 38518121 |
| BaF3 | IC50 | = | 71.05 | nM | 7.15 | Antiproliferative activity against mouse BaF3 cells harboring HER2 YVMA mutant b... | 38518121 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 113.6 | nM | 6.95 | Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT... | 38518121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38518121 | 10.1021/acs.jmedchem.3c02302 | ADMET | 9 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | BaF3 | 2 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | Epidermal growth factor receptor | 1 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | HCC827 | 1 |
Data from ChEMBL 36 via Core Engine