Compound Detail
CHEMBL189982
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COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccccc2)cc(C(C)=O)c1C(C)=O
Basic Information
| ChEMBL ID | CHEMBL189982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDQXLJSMQBODGF-WGDLNXRISA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.53
ALogP
7
HBA
0
HBD
111.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.68
EC50 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | EC50 | 5.41 | 5.41 | 3900.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.1 | 4.1 | 80000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | EC50 | = | 3900.0 | nM | 5.41 | Antiviral activity against human immuno deficiency virus type 1 in HeLa H1-JC.37... | 15999991 |
| HeLa | IC50 | = | 21000.0 | nM | 4.68 | Cytotoxicity for HeLa H1-JC.37 cells using MTS assay | 15999991 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 80000.0 | nM | 4.1 | Inhibitory concentration against 3'processing of HIV-1 Integrase | 15999991 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 80000.0 | nM | 4.1 | Inhibitory concentration against integration of HIV-1 Integrase | 15999991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15999991 | 10.1021/jm049171v | HeLa | 3 |
| 15999991 | 10.1021/jm049171v | Human immunodeficiency virus type 1 integrase | 2 |
Data from ChEMBL 36 via Core Engine