Compound Detail
CHEMBL227891
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Basic Information
| ChEMBL ID | CHEMBL227891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEDQPDRAKGPDTL-MDZDMXLPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
3.92
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peritoneal macrophage cell CHEMBL613703 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 4.38 | 4.38 | 41500.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.3 | 4.3 | 50500.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peritoneal macrophage cell | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of nitric oxide production in LPS/IFN-gamma-stimulated BALB/c mouse p... | 19875299 |
| COLO 205 | IC50 | = | 41500.0 | nM | 4.38 | Growth inhibition of human COLO205 cells after 48 hrs by MTT assay | 19875299 |
| L1210 | IC50 | = | 50500.0 | nM | 4.3 | Cytotoxicity against mouse L1210 cells after 24 hrs by MTT assay | 23524161 |
| HepG2 | IC50 | = | 52000.0 | nM | 4.28 | Growth inhibition of human HepG2 cells after 48 hrs by MTT assay | 19875299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17007965 | 10.1016/j.ejmech.2006.08.012 | Candida albicans | 3 |
| 18584918 | 10.1016/j.ejmech.2008.05.010 | Staphylococcus aureus | 2 |
| 18584918 | 10.1016/j.ejmech.2008.05.010 | Escherichia coli | 1 |
| 19875299 | 10.1016/j.bmc.2009.10.022 | Peritoneal macrophage cell | 1 |
| 19875299 | 10.1016/j.bmc.2009.10.022 | COLO 205 | 1 |
| 19875299 | 10.1016/j.bmc.2009.10.022 | HepG2 | 1 |
| 20705463 | 10.1016/j.bmcl.2010.07.094 | Helicobacter pylori | 1 |
| 23524161 | 10.1016/j.ejmech.2013.02.037 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine