Compound Detail
CHEMBL497992
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N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL497992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADSYCQHXJJBMGD-ZVZYQTTQSA-N |
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
1.78
ALogP
6
HBA
3
HBD
138.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.59 | 8.59 | 2.6 | 3 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 95.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.6 | nM | 8.59 | Inhibitory activity against dipeptidylpeptidase IV. | 14684294 |
| Dipeptidyl peptidase 4 | IC50 | = | 2.6 | nM | 8.59 | Inhibitory concentration against dipeptidylpeptidase IV | 15293982 |
| Dipeptidyl peptidase 4 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of human DPP4 expressed in baculovirus system | 18207285 |
| Dipeptidyl peptidase 2 | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory activity against quiescent cell prolyl peptidase (QPP). | 14684294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14684294 | 10.1016/j.bmcl.2003.10.016 | Rattus norvegicus | 3 |
| 14684294 | 10.1016/j.bmcl.2003.10.016 | Dipeptidyl peptidase 4 | 1 |
| 14684294 | 10.1016/j.bmcl.2003.10.016 | Dipeptidyl peptidase 2 | 1 |
| 14684294 | 10.1016/j.bmcl.2003.10.016 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 15293982 | 10.1021/jm030628v | Dipeptidyl peptidase 4 | 1 |
| 18207285 | 10.1016/j.ejmech.2007.11.014 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine