Compound Detail
CHEMBL2236594
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O=C(O)/C(O)=C/C(=O)c1ccc2[nH]cc(C(=O)/C=C(\O)C(=O)O)c(=O)c2c1
Basic Information
| ChEMBL ID | CHEMBL2236594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APIOKBMGYJFPOL-JWZUQALGSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
373.3
MW (Da)
0.95
ALogP
7
HBA
5
HBD
182.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.88 | 5.88 | 1330.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.5 | 5.5 | 3140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1330.0 | nM | 5.88 | Inhibition of 6His-tagged recombinant HIV-1 integrase/biotinylated HIV-1 transac... | 39291012 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 3140.0 | nM | 5.5 | Inhibition of HIV-1 integrase catalytic activity incubated for 1 hrs in absence ... | 39291012 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9593-5 | Human immunodeficiency virus type 1 integrase | 2 |
| 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