Compound Detail
CHEMBL1164712
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Basic Information
| ChEMBL ID | CHEMBL1164712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWNVCVBQKNGSQJ-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
291.2
MW (Da)
2.41
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Salmonella typhimurium CHEMBL351 | IC50 | 7.03 | 6.3967 | 94.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.96 | 4.735 | 11000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Salmonella typhimurium | IC50 | = | 94.0 | nM | 7.03 | Suppression in H2O2-iduced mutagenesity in Salmonella Typhimurium TA100 assessed... | 20189692 |
| Salmonella typhimurium | IC50 | = | 690.0 | nM | 6.16 | Suppression in mutagenesity in Salmonella Typhimurium TA100 assessed as 100 to 5... | 20189692 |
| Unchecked | IC50 | = | 700.0 | nM | 6.16 | Antitumor activity against human RPMI cells | 32603979 |
| Salmonella typhimurium | IC50 | = | 1000.0 | nM | 6.0 | Suppression in H2O2-iduced mutagenesity in Salmonella Typhimurium TA100 assessed... | 20189692 |
| RPMI-8226 | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human RPMI8226 cells after 72 hrs by MTT assay | 20189692 |
| MCF7 | IC50 | = | 8600.0 | nM | 5.07 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 20189692 |
| ADMET | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against mouse LMTK cells after 72 hrs by MTT assay | 20189692 |
| ADMET | IC50 | = | 30900.0 | nM | 4.51 | Cytotoxicity against mouse PMF 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 |
| 32603979 | 10.1016/j.ejmech.2020.112374 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine