Compound Detail
CHEMBL4450036
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CN(C)CCn1cc(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
Basic Information
| ChEMBL ID | CHEMBL4450036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZZHTEOWWFBIBK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.5
MW (Da)
4.82
ALogP
8
HBA
1
HBD
69.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.54
Ki 1 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | Ki | 7.61 | 7.61 | 24.4 | 1 |
| Wee1-like protein kinase CHEMBL5491 | EC50 | 5.54 | 5.54 | 2850.0 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 5.12 | 5.12 | 7650.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1966.67 | 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 | = | 24.4 | nM | 7.61 | Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain ... | 31014911 |
| Wee1-like protein kinase | EC50 | = | 2850.0 | nM | 5.54 | Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosph... | 31014911 |
| NCI-H1299 | EC50 | = | 7650.0 | nM | 5.12 | 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