Compound Detail
CHEMBL5613277
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CCOC(=O)/C(O)=C/C(=O)c1cc2c(=O)c(C(=O)/C=C(\O)C(=O)OCC)cn(Cc3ccc(F)cc3)c2cc1N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL5613277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUQDUYHHDVYXMI-MALYEEFDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
635.6
MW (Da)
3.32
ALogP
12
HBA
2
HBD
155.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.11 | 6.11 | 782.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.38 | 5.38 | 4190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 782.0 | nM | 6.11 | Inhibition of HIV-1 integrase catalytic activity incubated for 1 hrs in absence ... | 39291012 |
| Unchecked | IC50 | = | 4190.0 | nM | 5.38 | Inhibition of 6His-tagged recombinant HIV-1 integrase/biotinylated HIV-1 transac... | 39291012 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39291012 | 10.1021/acsmedchemlett.4c00268 | Human immunodeficiency virus type 1 integrase | 2 |
| 39291012 | 10.1021/acsmedchemlett.4c00268 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine