Compound Detail
CHEMBL5584189
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5584189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DILPWWRXPRYDEA-XYOKQWHBSA-N |
3
Targets
4
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
565.1
MW (Da)
6.72
ALogP
7
HBA
2
HBD
92.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| BaF3 CHEMBL614524 | IC50 | 8.25 | 7.675 | 5.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1293.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1296.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 38.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.124 | ug.mL-1 | Rattus norvegicus |
| F | 30.4 | % | Rattus norvegicus |
| T1/2 | 3.81 | hr | Rattus norvegicus |
| T1/2 | 4.1 | hr | Rattus norvegicus |
| Tmax | 3.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 2.67 | nM | 8.57 | Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT... | 38518121 |
| Epidermal growth factor receptor | IC50 | = | 2.85 | nM | 8.54 | Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (... | 38518121 |
| BaF3 | IC50 | = | 5.66 | nM | 8.25 | Antiproliferative activity against mouse BaF3 cells harboring HER2 YVMA mutant b... | 38518121 |
| BaF3 | IC50 | = | 79.58 | nM | 7.1 | Antiproliferative activity against mouse BaF3 cells harboring EGFR D770_N771insS... | 38518121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38518121 | 10.1021/acs.jmedchem.3c02302 | ADMET | 12 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | BaF3 | 3 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine