Compound Detail
CHEMBL227701
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Basic Information
| ChEMBL ID | CHEMBL227701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYICHAKPDXZAMD-RMKNXTFCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
314.3
MW (Da)
3.31
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peritoneal macrophage cell CHEMBL613703 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.94 | 4.94 | 11600.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 4.53 | 4.53 | 29700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peritoneal macrophage cell | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of nitric oxide production in LPS/IFN-gamma-stimulated BALB/c mouse p... | 19875299 |
| Unchecked | IC50 | = | 11600.0 | nM | 4.94 | Inhibition of TNFalpha induced NF-kappaB activation in human A549 cells by lucif... | 19883086 |
| HepG2 | IC50 | = | 16000.0 | nM | 4.8 | Growth inhibition of human HepG2 cells after 48 hrs by MTT assay | 19875299 |
| COLO 205 | IC50 | = | 29700.0 | nM | 4.53 | Growth inhibition of human COLO205 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 |
| 19883086 | 10.1021/jm901278z | Unchecked | 1 |
| 19883086 | 10.1021/jm901278z | NCI-H2009 | 1 |
| 19883086 | 10.1021/jm901278z | A549 | 1 |
| 19875299 | 10.1016/j.bmc.2009.10.022 | Peritoneal macrophage cell | 1 |
| 19875299 | 10.1016/j.bmc.2009.10.022 | HepG2 | 1 |
| 19875299 | 10.1016/j.bmc.2009.10.022 | COLO 205 | 1 |
| 20705463 | 10.1016/j.bmcl.2010.07.094 | Helicobacter pylori | 1 |
Data from ChEMBL 36 via Core Engine