Compound Detail
CHEMBL281178
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N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL281178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNNVYJYRCBIUSI-WSMBLCCSSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
2.32
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Ki 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.26 | 5.26 | 5500.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 35.0 | nM | 7.46 | Inhibitory activity against human Dipeptidylpeptidase IV | 14980678 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 5500.0 | nM | 5.26 | Binding affinity towards human ERG potassium ion channel was determined | 14980678 |
| Dipeptidyl peptidase 2 | IC50 | = | 8300.0 | nM | 5.08 | Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzym... | 14980678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980678 | 10.1016/j.bmcl.2003.12.040 | Dipeptidyl peptidase 4 | 1 |
| 14980678 | 10.1016/j.bmcl.2003.12.040 | Dipeptidyl peptidase 2 | 1 |
| 14980678 | 10.1016/j.bmcl.2003.12.040 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine