Compound Detail
CHEMBL4443172
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Basic Information
| ChEMBL ID | CHEMBL4443172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIITVMITEKPERB-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
495.4
MW (Da)
4.80
ALogP
7
HBA
1
HBD
66.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.1
Ki 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Wee1-like protein kinase CHEMBL5491 | EC50 | 7.1 | 7.1 | 79.0 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 6.28 | 6.28 | 520.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 270.0 | 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 | = | 0.3 | nM | 9.52 | Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain ... | 31014911 |
| Wee1-like protein kinase | EC50 | = | 79.0 | nM | 7.1 | Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosph... | 31014911 |
| NCI-H1299 | EC50 | = | 520.0 | nM | 6.28 | Antiproliferative activity against human NCI-H1299 cells after 72 hrs by cell ti... | 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