Compound Detail
CHEMBL3355537
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CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(F)cccc5Cl)c5nccn5c4n3)ccc2C2(CC2)C1
Basic Information
| ChEMBL ID | CHEMBL3355537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFRNHMAIZOCUPR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.9
MW (Da)
4.44
ALogP
8
HBA
1
HBD
80.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6023.4 | ng.hr.mL-1 | Mus musculus |
| CL | 18.33 | mL.min-1.kg-1 | Mus musculus |
| F | 68.0 | % | Mus musculus |
| T1/2 | 2.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | EC50 | = | 29.0 | nM | 7.54 | Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation o... | 25589931 |
| NCI-H1299 | EC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human NCI-H1299 cells assessed as cell viability after 72 h... | 25589931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25589931 | 10.1021/ml5002745 | Mus musculus | 4 |
| 25589931 | 10.1021/ml5002745 | Wee1-like protein kinase | 2 |
| 25589931 | 10.1021/ml5002745 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine