Compound Detail
CHEMBL408962
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CN(C)C(=O)C(=O)N(C)[C@H]1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
Basic Information
| ChEMBL ID | CHEMBL408962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBQCKUNNRLRPOG-HNNXBMFYSA-N |
2
Targets
2
Activities
1
Assay Types
15
PK Parameters
15
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
0.79
ALogP
7
HBA
2
HBD
124.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6432.72 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 17000.76 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 14243.88 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 7.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 8.0 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 27000.0 | nM | Canis lupus familiaris |
| Cmax | 25000.0 | nM | Canis lupus familiaris |
| Cmax | 10000.0 | nM | Macaca mulatta |
| F | 64.0 | % | Rattus norvegicus |
| F | 61.0 | % | Canis lupus familiaris |
| F | 31.0 | % | Macaca mulatta |
| T1/2 | 7.4 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Canis lupus familiaris |
| T1/2 | 2.6 | hr | Macaca mulatta |
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 |
| Cytochrome P450 2C9 | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of CYP2C9 | 18217703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18217703 | 10.1021/jm701164t | Canis familiaris | 7 |
| 18217703 | 10.1021/jm701164t | Rhesus monkey | 6 |
| 18217703 | 10.1021/jm701164t | Rattus norvegicus | 5 |
| 18217703 | 10.1021/jm701164t | Unchecked | 3 |
| 18217703 | 10.1021/jm701164t | Plasma | 3 |
| 18217703 | 10.1021/jm701164t | Human immunodeficiency virus 1 | 2 |
| 18217703 | 10.1021/jm701164t | Liver microsomes | 2 |
| 18217703 | 10.1021/jm701164t | Liver | 1 |
| 18217703 | 10.1021/jm701164t | DNA polymerase alpha catalytic subunit | 1 |
| 18217703 | 10.1021/jm701164t | DNA polymerase beta | 1 |
| 18217703 | 10.1021/jm701164t | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18217703 | 10.1021/jm701164t | Cytochrome P450 3A4 | 1 |
| 18217703 | 10.1021/jm701164t | Cytochrome P450 2D6 | 1 |
| 18217703 | 10.1021/jm701164t | Cytochrome P450 2C19 | 1 |
| 18217703 | 10.1021/jm701164t | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine