Compound Detail
CHEMBL441250
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O=C(/C=C\c1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\c2ccc(O)c(O)c2)C1O
Basic Information
| ChEMBL ID | CHEMBL441250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRZBCHWVBQOTNZ-VHOZIDCHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
1.03
ALogP
11
HBA
7
HBD
211.3
PSA (Ų)
0.16
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.19 | 6.185 | 640.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 640.0 | nM | 6.19 | Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing | 10841789 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 660.0 | nM | 6.18 | Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer | 10841789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10841789 | 10.1021/jm990322h | Human immunodeficiency virus type 1 integrase | 2 |
Data from ChEMBL 36 via Core Engine