Compound Detail
CHEMBL3355532
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)N1Cc2cc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)ccc2C2(CC2)C1
Basic Information
| ChEMBL ID | CHEMBL3355532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJRROINZDMTREW-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.0
MW (Da)
4.22
ALogP
8
HBA
1
HBD
97.4
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 6.21
Ki 1 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Wee1-like protein kinase CHEMBL5491 | EC50 | 6.21 | 6.21 | 620.0 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | Ki | = | 5.4 | nM | 8.27 | Inhibition of GST-tagged human Wee1 | 25589931 |
| Wee1-like protein kinase | EC50 | = | 620.0 | nM | 6.21 | Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation o... | 25589931 |
| NCI-H1299 | EC50 | = | 2000.0 | nM | 5.7 | 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 | Wee1-like protein kinase | 2 |
| 25589931 | 10.1021/ml5002745 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine