Compound Detail
CHEMBL4529353
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CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)cc(CO)c4n3)ccc2C2(CC2)C1
Basic Information
| ChEMBL ID | CHEMBL4529353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICNHYRCGEFUMGJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
508.4
MW (Da)
4.80
ALogP
7
HBA
2
HBD
83.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.6
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 | 7.6 | 7.6 | 25.0 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 320.0 | 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 | = | 25.0 | nM | 7.6 | Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosph... | 31014911 |
| NCI-H1299 | EC50 | = | 60.0 | nM | 7.22 | 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