Compound Detail
CHEMBL1223541
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CN(C)S(=O)(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Basic Information
| ChEMBL ID | CHEMBL1223541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOFGXMDVJQLSIB-KBPBESRZSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
0.45
ALogP
7
HBA
2
HBD
124.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
| CL | 64.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 16.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of HIV 1 recombinant integrase | 20674351 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20674351 | 10.1016/j.bmcl.2010.07.042 | Rattus norvegicus | 4 |
| 20674351 | 10.1016/j.bmcl.2010.07.042 | Human immunodeficiency virus 1 | 2 |
| 20674351 | 10.1016/j.bmcl.2010.07.042 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine