Compound Detail
CHEMBL517428
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CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c(=O)n1C
Basic Information
| ChEMBL ID | CHEMBL517428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTNYZJGTUPWTLH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
511.5
MW (Da)
-0.60
ALogP
9
HBA
3
HBD
167.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of HIV1 recombinant integrase strand transfer activity | 18763751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18763751 | 10.1021/jm800245z | Human immunodeficiency virus 1 | 2 |
| 18763751 | 10.1021/jm800245z | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine