Compound Detail
CHEMBL1164626
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Basic Information
| ChEMBL ID | CHEMBL1164626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCTPTKUASMUBKQ-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
319.2
MW (Da)
3.14
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Salmonella typhimurium CHEMBL351 | IC50 | 6.07 | 5.4567 | 860.0 | 3 |
| MCF7 CHEMBL387 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.55 | 4.375 | 28200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Salmonella typhimurium | IC50 | = | 860.0 | nM | 6.07 | Suppression in H2O2-iduced mutagenesity in Salmonella Typhimurium TA100 assessed... | 20189692 |
| Salmonella typhimurium | IC50 | = | 2700.0 | nM | 5.57 | Suppression in H2O2-iduced mutagenesity in Salmonella Typhimurium TA100 assessed... | 20189692 |
| MCF7 | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 20189692 |
| RPMI-8226 | IC50 | = | 6900.0 | nM | 5.16 | Cytotoxicity against human RPMI8226 cells after 72 hrs by MTT assay | 20189692 |
| Salmonella typhimurium | IC50 | = | 18500.0 | nM | 4.73 | Suppression in mutagenesity in Salmonella Typhimurium TA100 assessed as 100 to 5... | 20189692 |
| ADMET | IC50 | = | 28200.0 | nM | 4.55 | Cytotoxicity against mouse PMF after 72 hrs by MTT assay | 20189692 |
| ADMET | IC50 | = | 62700.0 | nM | 4.2 | Cytotoxicity against mouse LMTK cells after 72 hrs by MTT assay | 20189692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20189692 | 10.1016/j.ejmech.2010.02.009 | Salmonella typhimurium | 3 |
| 20189692 | 10.1016/j.ejmech.2010.02.009 | ADMET | 2 |
| 20189692 | 10.1016/j.ejmech.2010.02.009 | RPMI-8226 | 1 |
| 20189692 | 10.1016/j.ejmech.2010.02.009 | MCF7 | 1 |
| 21134760 | 10.1016/j.bmc.2010.11.027 | RPMI-8226 | 1 |
| 21134760 | 10.1016/j.bmc.2010.11.027 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine