Compound Detail
CHEMBL31607
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O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CCCC[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL31607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABRIKWKVYABQBU-IATRBJTHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
3.63
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CEM-SS CHEMBL614548 | IC50 | 5.25 | 5.25 | 5670.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CEM-SS | IC50 | = | 5670.0 | nM | 5.25 | Compound was evaluated for the cytoprotection of CEM-SS cells by XTT cytoprotect... | 10212126 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integr... | 10212126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212126 | 10.1021/jm980531m | Human immunodeficiency virus type 1 integrase | 2 |
| 10212126 | 10.1021/jm980531m | CEM-SS | 2 |
Data from ChEMBL 36 via Core Engine