Compound Detail
CHEMBL81797
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O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL81797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNYINRRBDWLGDC-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
6.07
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.07 | 4.792 | 8500.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 8500.0 | nM | 5.07 | Inhibitory activity against 3'-processing of DNA by HIV-1 integrase | 9003523 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 14000.0 | nM | 4.85 | Integration of DNA by HIV -1 integrase | 9003523 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 19000.0 | nM | 4.72 | Inhibitory activity against 3'-processing of DNA by HIV-1 integrase | 9003523 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 20000.0 | nM | 4.7 | Inhibitory activity against 3'-processing of DNA by HIV-1 integrase | 9003523 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 24000.0 | nM | 4.62 | Integration of DNA by HIV -1 integrase | 9003523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9003523 | 10.1021/jm960450v | Human immunodeficiency virus type 1 integrase | 5 |
| 9003523 | 10.1021/jm960450v | ADMET | 1 |
Data from ChEMBL 36 via Core Engine