Compound Detail
CHEMBL3355539
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CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(F)cccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1
Basic Information
| ChEMBL ID | CHEMBL3355539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZNRTNXWTSKNMC-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
504.0
MW (Da)
4.69
ALogP
8
HBA
1
HBD
80.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.22
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Wee1-like protein kinase CHEMBL5491 | EC50 | 7.22 | 7.22 | 60.0 | 2 |
| NCI-H1299 CHEMBL612255 | EC50 | 6.51 | 6.51 | 310.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12095.28 | ng.hr.mL-1 | Mus musculus |
| CL | 9.167 | mL.min-1.kg-1 | Mus musculus |
| CL | 635.0 | mL.min-1.kg-1 | Mus musculus |
| F | 94.0 | % | Mus musculus |
| T1/2 | 2.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | Ki | = | 1.1 | nM | 8.96 | Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain ... | 31014911 |
| Wee1-like protein kinase | EC50 | = | 60.0 | nM | 7.22 | Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation o... | 25589931 |
| Wee1-like protein kinase | EC50 | = | 60.0 | nM | 7.22 | Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosph... | 31014911 |
| NCI-H1299 | EC50 | = | 310.0 | nM | 6.51 | Cytotoxicity against human NCI-H1299 cells assessed as cell viability after 72 h... | 25589931 |
| NCI-H1299 | EC50 | = | 310.0 | nM | 6.51 | Antiproliferative activity against human NCI-H1299 cells after 72 hrs by cell ti... | 31014911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25589931 | 10.1021/ml5002745 | NCI-H1299 | 6 |
| 25589931 | 10.1021/ml5002745 | Mus musculus | 5 |
| 25589931 | 10.1021/ml5002745 | Wee1-like protein kinase | 2 |
| 25589931 | 10.1021/ml5002745 | Plasma | 2 |
| 25589931 | 10.1021/ml5002745 | Tumor | 2 |
| 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