Compound Detail
CHEMBL113891
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Cc1cc(C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
Basic Information
| ChEMBL ID | CHEMBL113891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLBNGKSYVOQQDX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
4.00
ALogP
6
HBA
6
HBD
172.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.78 | 4.735 | 16700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 16700.0 | nM | 4.78 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 20400.0 | nM | 4.69 | Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... | 9083483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083483 | 10.1021/jm960759e | Human immunodeficiency virus type 1 integrase | 6 |
| 1704066 | 10.1021/jm00105a053 | Human immunodeficiency virus 1 | 2 |
| 1704066 | 10.1021/jm00105a053 | HuT78 | 2 |
| 1704066 | 10.1021/jm00105a053 | Human immunodeficiency virus 2 | 1 |
| 1704066 | 10.1021/jm00105a053 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine