Compound Detail
CHEMBL5572670
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Basic Information
| ChEMBL ID | CHEMBL5572670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUQNNMZVFABECU-QPJJXVBHSA-N |
4
Targets
4
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
425.9
MW (Da)
4.17
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC827 CHEMBL4296422 | IC50 | 9.43 | 9.43 | 0.4 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.83 | 8.83 | 1.5 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.52 | 6.52 | 300.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2163.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3005.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 23.1 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.374 | ug.mL-1 | Rattus norvegicus |
| F | 41.7 | % | Rattus norvegicus |
| T1/2 | 3.27 | hr | Rattus norvegicus |
| T1/2 | 3.47 | hr | Rattus norvegicus |
| Tmax | 1.17 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCC827 | IC50 | = | 0.37 | nM | 9.43 | Antiproliferative activity against human HCC827 cells by CellTiter-Glo assay | 38518121 |
| Epidermal growth factor receptor | IC50 | = | 1.49 | nM | 8.83 | Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (... | 38518121 |
| BaF3 | IC50 | = | 64.95 | nM | 7.19 | Antiproliferative activity against mouse BaF3 cells harboring EGFR D770_N771insS... | 38518121 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 300.9 | nM | 6.52 | 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 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | Epidermal growth factor receptor | 1 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | BaF3 | 1 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | HCC827 | 1 |
Data from ChEMBL 36 via Core Engine