Compound Detail
CHEMBL446253
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Basic Information
| ChEMBL ID | CHEMBL446253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZXXHWWSVRIDGR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
225.2
MW (Da)
3.11
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.43 | 4.43 | 36900.0 | 1 |
| KB CHEMBL398 | IC50 | 4.22 | 4.22 | 59700.0 | 1 |
| NCI-H187 CHEMBL2366276 | IC50 | 4.02 | 4.02 | 95800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 4300.0 | nM | 5.37 | Antiinflammatory activity in human neutrophil assessed as inhibition of FMLP/CB-... | 24798144 |
| HepG2 | IC50 | = | 36900.0 | nM | 4.43 | Growth inhibition of human HepG2 cells after 48 hrs by WST-8 based CCK8 assay | 22093759 |
| KB | IC50 | = | 59700.0 | nM | 4.22 | Cytotoxicity against human KB cells by resazurin reduction assay | 22482432 |
| NCI-H187 | IC50 | = | 95800.0 | nM | 4.02 | Cytotoxicity against human NCI-H187 cells by resazurin reduction assay | 22482432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10650093 | 10.1021/np990285x | Unchecked | 4 |
| 10650093 | 10.1021/np990285x | Raji | 4 |
| 22482432 | 10.1021/np3000365 | Staphylococcus aureus | 2 |
| 24798144 | 10.1021/np500088u | NON-PROTEIN TARGET | 2 |
| 19143528 | 10.1021/jm800720a | Fructose-1,6-bisphosphatase 1 | 1 |
| 20521839 | 10.1021/jm100476d | Kinesin-like protein KIF11 | 1 |
| 22093759 | 10.1016/j.ejmech.2011.10.047 | HepG2 | 1 |
| 22482432 | 10.1021/np3000365 | Escherichia coli | 1 |
| 22482432 | 10.1021/np3000365 | Salmonella typhimurium | 1 |
| 22482432 | 10.1021/np3000365 | KB | 1 |
| 22482432 | 10.1021/np3000365 | MCF7 | 1 |
| 22482432 | 10.1021/np3000365 | NCI-H187 | 1 |
| 28628823 | 10.1016/j.ejmech.2017.06.005 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine