Compound Detail
CHEMBL3775744
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Basic Information
| ChEMBL ID | CHEMBL3775744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYFSBJQYJSJBTG-ZHACJKMWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
308.3
MW (Da)
2.58
ALogP
5
HBA
1
HBD
90.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.42 | 4.41 | 38000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 38000.0 | nM | 4.42 | Cytotoxicity against mouse mutant BpRc1 cells after 48 hrs by SRB assay | 26970663 |
| ADMET | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against mouse Hepa1c1c7 cells after 48 hrs by SRB assay | 26970663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26970663 | 10.1016/j.bmc.2016.02.041 | Rattus norvegicus | 9 |
| 26970663 | 10.1016/j.bmc.2016.02.041 | Unchecked | 8 |
| 26970663 | 10.1016/j.bmc.2016.02.041 | ADMET | 2 |
| 26970663 | 10.1016/j.bmc.2016.02.041 | Salmonella typhimurium | 2 |
| 26970663 | 10.1016/j.bmc.2016.02.041 | HT-29 | 1 |
| 26970663 | 10.1016/j.bmc.2016.02.041 | MCF7 | 1 |
| 26970663 | 10.1016/j.bmc.2016.02.041 | Nuclear factor erythroid 2-related factor 2 | 1 |
Data from ChEMBL 36 via Core Engine