Compound Detail
CHEMBL5563672
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CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5563672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARFRDHRNFVIREW-NBILRRPASA-N |
6
Targets
6
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
541.1
MW (Da)
5.54
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BaF3 CHEMBL614524 | IC50 | 8.83 | 8.83 | 1.5 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 8.79 | 8.79 | 1.6 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.65 | 8.65 | 2.2 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.53 | 8.53 | 3.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 7.82 | 7.82 | 15.2 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 6.57 | 6.57 | 272.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 667.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 157.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 74.6 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.0238 | ug.mL-1 | Rattus norvegicus |
| F | 7.43 | % | Rattus norvegicus |
| T1/2 | 4.88 | hr | Rattus norvegicus |
| T1/2 | 6.46 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | IC50 | = | 1.49 | nM | 8.83 | Antiproliferative activity against mouse BaF3 cells harboring HER2 YVMA mutant b... | 38518121 |
| NCI-N87 | IC50 | = | 1.63 | nM | 8.79 | Antiproliferative activity against human NCI-N87 cells by CellTiter-Glo assay | 38518121 |
| Epidermal growth factor receptor | IC50 | = | 2.22 | nM | 8.65 | Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (... | 38518121 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 2.96 | nM | 8.53 | Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT... | 38518121 |
| BT-474 | IC50 | = | 15.17 | nM | 7.82 | Antiproliferative activity against human BT-474 cells by CellTiter-Glo assay | 38518121 |
| HCC827 | IC50 | = | 272.0 | nM | 6.57 | Antiproliferative activity against human HCC827 cells by CellTiter-Glo assay | 38518121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38518121 | 10.1021/acs.jmedchem.3c02302 | ADMET | 12 |
| 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 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | BT-474 | 1 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | NCI-N87 | 1 |
Data from ChEMBL 36 via Core Engine