Compound Detail
CHEMBL22831
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
Basic Information
| ChEMBL ID | CHEMBL22831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIXYPNVIRVOZFH-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
3.01
ALogP
6
HBA
2
HBD
67.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas.
EC50 2 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.41 | 4.33 | 38900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 38900.0 | nM | 4.41 | Growth inhibition of human WM115 cells expressing low levels of S100-B by SYBR G... | 26727270 |
| NON-PROTEIN TARGET | EC50 | = | 56200.0 | nM | 4.25 | Growth inhibition of human WM115 cells expressing high levels of S100-B by SYBR ... | 26727270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20884090 | 10.1016/j.ejmech.2010.09.012 | Plasmodium falciparum | 2 |
| 26727270 | 10.1021/acs.jmedchem.5b01369 | Protein S100-B | 2 |
| 26727270 | 10.1021/acs.jmedchem.5b01369 | NON-PROTEIN TARGET | 2 |
| 9435905 | 10.1021/jm970488n | Leishmania amazonensis | 1 |
Data from ChEMBL 36 via Core Engine