Compound Detail
CHEMBL63592
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O=C(/C=C/c1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL63592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDDGKXBLOXEEMN-FCXRPNKRSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
1.23
ALogP
10
HBA
6
HBD
208.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.1 | 6.89 | 80.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 80.0 | nM | 7.1 | Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1... | 9986720 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 130.0 | nM | 6.89 | Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer | 10841789 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing | 10841789 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 180.0 | nM | 6.75 | Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1... | 9986720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9986720 | 10.1021/jm9804735 | Human immunodeficiency virus 1 | 4 |
| 9986720 | 10.1021/jm9804735 | Human immunodeficiency virus type 1 integrase | 4 |
| 10841789 | 10.1021/jm990322h | Human immunodeficiency virus type 1 integrase | 2 |
| 9986720 | 10.1021/jm9804735 | MT2 | 2 |
Data from ChEMBL 36 via Core Engine