Compound Detail
CHEMBL1222458
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CC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)c(C)c2)c(O)c(=O)n1C
Basic Information
| ChEMBL ID | CHEMBL1222458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DALAMXZEIWIEOM-ZFWWWQNUSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
1.49
ALogP
6
HBA
2
HBD
104.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 210.21 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 39.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | 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 | = | 27.0 | nM | 7.57 | 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