Compound Detail
CHEMBL59351
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Basic Information
| ChEMBL ID | CHEMBL59351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGLMCDFGQNAYCR-RMKNXTFCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
343.3
MW (Da)
3.52
ALogP
6
HBA
0
HBD
87.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| Peritoneal macrophage cell CHEMBL613703 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.14 | 4.14 | 73000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cel... | 32276831 |
| Peritoneal macrophage cell | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of nitric oxide production in LPS/IFN-gamma-stimulated BALB/c mouse p... | 19875299 |
| COLO 205 | IC50 | = | 43000.0 | nM | 4.37 | Growth inhibition of human COLO205 cells after 48 hrs by MTT assay | 19875299 |
| HeLa | IC50 | = | 73000.0 | nM | 4.14 | Cytotoxicity against Homo sapiens (human) HeLa cells | - |
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 |
| 32276831 | 10.1016/j.bmcl.2020.127144 | GTPase KRas | 2 |
| 2362275 | 10.1021/jm00169a021 | HeLa | 1 |
| 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 |
| - | 10.1007/s00044-004-0122-7 | B16 | 1 |
| - | 10.1007/s00044-004-0122-7 | HeLa | 1 |
| 23524161 | 10.1016/j.ejmech.2013.02.037 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine