Compound Detail
CHEMBL410850
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CN(C)C(=O)C(=O)N(C)[C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
Basic Information
| ChEMBL ID | CHEMBL410850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQDWKAJNPJBABY-AWEZNQCLSA-N |
1
Targets
1
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
0.40
ALogP
7
HBA
2
HBD
124.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1113.62 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1692.71 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2000.0 | nM | Rattus norvegicus |
| Cmax | 2500.0 | nM | Rattus norvegicus |
| F | 47.0 | % | Rattus norvegicus |
| F | 39.0 | % | Canis lupus familiaris |
| T1/2 | 14.0 | hr | Rattus norvegicus |
| T1/2 | 1.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Inhibition of recombinant HIV1 integrase strand transfer activity | 18217703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18217703 | 10.1021/jm701164t | Rattus norvegicus | 8 |
| 18217703 | 10.1021/jm701164t | Canis familiaris | 4 |
| 18217703 | 10.1021/jm701164t | Plasma | 3 |
| 18217703 | 10.1021/jm701164t | Human immunodeficiency virus 1 | 2 |
| 18217703 | 10.1021/jm701164t | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine