Compound Detail
CHEMBL3355530
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Basic Information
| ChEMBL ID | CHEMBL3355530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNGLHPVBGGVTRR-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
457.9
MW (Da)
4.21
ALogP
8
HBA
1
HBD
80.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.57
Ki 1 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | Ki | 8.13 | 8.13 | 7.4 | 1 |
| Wee1-like protein kinase CHEMBL5491 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | Ki | = | 7.4 | nM | 8.13 | Inhibition of GST-tagged human Wee1 | 25589931 |
| Wee1-like protein kinase | EC50 | = | 2700.0 | nM | 5.57 | Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation o... | 25589931 |
| NCI-H1299 | EC50 | = | 9300.0 | nM | 5.03 | 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