Compound Detail
CHEMBL227766
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Basic Information
| ChEMBL ID | CHEMBL227766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMTGUGXQVBQMIV-CMDGGOBGSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
3.62
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peritoneal macrophage cell CHEMBL613703 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| FM3A CHEMBL614297 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peritoneal macrophage cell | IC50 | = | 300.0 | nM | 6.52 | Inhibition of nitric oxide production in LPS/IFN-gamma-stimulated BALB/c mouse p... | 19875299 |
| HepG2 | IC50 | = | 1800.0 | nM | 5.75 | Growth inhibition of human HepG2 cells after 48 hrs by MTT assay | 19875299 |
| CCRF-CEM | IC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human CEM cells after 2 days | 18440234 |
| COLO 205 | IC50 | = | 2200.0 | nM | 5.66 | Growth inhibition of human COLO205 cells after 48 hrs by MTT assay | 19875299 |
| MOLT-4 | IC50 | = | 3100.0 | nM | 5.51 | Antiproliferative activity against human MOLT4 cells after 2 days | 18440234 |
| HeLa | IC50 | = | 3700.0 | nM | 5.43 | Antiproliferative activity against human HeLa cells after 2 days | 18440234 |
| L1210 | IC50 | = | 4300.0 | nM | 5.37 | Antiproliferative activity against mouse L1210 cells after 2 days | 18440234 |
| FM3A | IC50 | = | 11000.0 | nM | 4.96 | Antiproliferative activity against mouse FM3A cells after 2 days | 18440234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17007965 | 10.1016/j.ejmech.2006.08.012 | Candida albicans | 1 |
| 18440234 | 10.1016/j.bmc.2008.04.026 | L1210 | 1 |
| 18440234 | 10.1016/j.bmc.2008.04.026 | FM3A | 1 |
| 18440234 | 10.1016/j.bmc.2008.04.026 | MOLT-4 | 1 |
| 18440234 | 10.1016/j.bmc.2008.04.026 | CCRF-CEM | 1 |
| 18440234 | 10.1016/j.bmc.2008.04.026 | HeLa | 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 |
| 20167484 | 10.1016/j.bmcl.2010.01.113 | Angiotensin-converting enzyme | 1 |
| 20705463 | 10.1016/j.bmcl.2010.07.094 | Helicobacter pylori | 1 |
Data from ChEMBL 36 via Core Engine