Compound Detail
CHEMBL1682978
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CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL1682978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQBZXJJJLPCUFA-ZWDAVXSWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
3.59
ALogP
4
HBA
1
HBD
87.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of DPP4 | 21320777 |
| Dipeptidyl peptidase 2 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of QPP | 21320777 |
| Dipeptidyl peptidase 9 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of DPP9 | 21320777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Dipeptidyl peptidase 4 | 1 |
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Dipeptidyl peptidase 2 | 1 |
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Dipeptidyl peptidase 8 | 1 |
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Dipeptidyl peptidase 9 | 1 |
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Prolyl endopeptidase FAP | 1 |
Data from ChEMBL 36 via Core Engine