Compound Detail
CHEMBL389332
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CN1C[C@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Basic Information
| ChEMBL ID | CHEMBL389332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEKQWIQTLCCVDM-UXHICEINSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
2.52
ALogP
7
HBA
2
HBD
96.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1072.97 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 75.0 | % | Rattus norvegicus |
| T1/2 | 2.3 | 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 | = | 130.0 | nM | 6.89 | Inhibition of HIV integrase activity by HIV strand transfer assay | 17824681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17824681 | 10.1021/jm0704705 | Rattus norvegicus | 4 |
| 17824681 | 10.1021/jm0704705 | Human immunodeficiency virus 1 | 2 |
| 17824681 | 10.1021/jm0704705 | Plasma | 2 |
| 17824681 | 10.1021/jm0704705 | Human immunodeficiency virus type 1 integrase | 1 |
| 17824681 | 10.1021/jm0704705 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine