Compound Detail
CHEMBL4562919
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CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(CC(C)(C)O)c4n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4562919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USHVAFZIKXYYIM-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
553.5
MW (Da)
5.03
ALogP
8
HBA
2
HBD
86.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.4
Ki 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Wee1-like protein kinase CHEMBL5491 | EC50 | 5.4 | 5.4 | 4020.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 481.67 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | Ki | = | 0.2 | nM | 9.7 | Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain ... | 31014911 |
| Wee1-like protein kinase | EC50 | = | 4020.0 | nM | 5.4 | Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosph... | 31014911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31014911 | 10.1016/j.bmcl.2019.04.017 | Wee1-like protein kinase | 2 |
| 31014911 | 10.1016/j.bmcl.2019.04.017 | NCI-H1299 | 1 |
| 31014911 | 10.1016/j.bmcl.2019.04.017 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine