Compound Detail
CHEMBL5440041
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COc1cc(N2CCOCC2)ccc1Nc1ncc(-c2cnn(C)c2)c(Nc2ccccc2NS(C)(=O)=O)n1
Basic Information
| ChEMBL ID | CHEMBL5440041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALVQDLKMRLWBGK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
3.58
ALogP
11
HBA
3
HBD
135.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of Plasmodium falciparum NEK3 incubated for 2 hrs by luciferin-reagen... | 38116430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38116430 | 10.1021/acsmedchemlett.3c00354 | Unchecked | 6 |
Data from ChEMBL 36 via Core Engine