Compound Detail
CHEMBL31600
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CC(=O)Oc1ccc(/C=C/C(=O)O[C@H]2CCCC[C@@H]2OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL31600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXRAYWZLWRHXNY-WUZKTWFTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
608.6
MW (Da)
4.51
ALogP
12
HBA
0
HBD
157.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CEM-SS CHEMBL614548 | IC50 | 5.24 | 5.24 | 5760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CEM-SS | IC50 | = | 5760.0 | nM | 5.24 | Compound was evaluated for the cytoprotection of CEM-SS cells by XTT cytoprotect... | 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 | 1 |
Data from ChEMBL 36 via Core Engine