Compound Detail
CHEMBL408479
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CN(C)S(=O)(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
Basic Information
| ChEMBL ID | CHEMBL408479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCDBKPBDTVBVTL-CQSZACIVSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
17
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
0.59
ALogP
7
HBA
2
HBD
124.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 27.0 | mL.min-1.kg-1 | Macaca mulatta |
| F | 63.0 | % | Rattus norvegicus |
| F | 42.0 | % | Canis lupus familiaris |
| F | 9.0 | % | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.0 | nM | 8.15 | Inhibition of recombinant HIV1 integrase strand transfer activity | 18217703 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human ERG | 18217703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18217703 | 10.1021/jm701164t | Unchecked | 4 |
| 18217703 | 10.1021/jm701164t | Plasma | 4 |
| 18217703 | 10.1021/jm701164t | Human immunodeficiency virus 1 | 2 |
| 18217703 | 10.1021/jm701164t | Rattus norvegicus | 2 |
| 18217703 | 10.1021/jm701164t | Canis familiaris | 2 |
| 18217703 | 10.1021/jm701164t | Rhesus monkey | 2 |
| 18217703 | 10.1021/jm701164t | ADMET | 1 |
| 18217703 | 10.1021/jm701164t | Liver | 1 |
| 18217703 | 10.1021/jm701164t | Liver microsomes | 1 |
| 18217703 | 10.1021/jm701164t | Cytochrome P450 3A4 | 1 |
| 18217703 | 10.1021/jm701164t | Cytochrome P450 2D6 | 1 |
| 18217703 | 10.1021/jm701164t | Cytochrome P450 2C9 | 1 |
| 18217703 | 10.1021/jm701164t | Cytochrome P450 2C19 | 1 |
| 18217703 | 10.1021/jm701164t | Cytochrome P450 1A2 | 1 |
| 18217703 | 10.1021/jm701164t | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18217703 | 10.1021/jm701164t | DNA polymerase beta | 1 |
| 18217703 | 10.1021/jm701164t | DNA polymerase alpha catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine