Compound Detail
CHEMBL1682981
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CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccc(C(N)=O)c1
Basic Information
| ChEMBL ID | CHEMBL1682981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWKVIWIXXGHRSD-CFCCAZDESA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
2.81
ALogP
4
HBA
2
HBD
106.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 204.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 19.0 | nM | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 99.0 | nM | 7.0 | Inhibition of DPP4 | 21320777 |
| Dipeptidyl peptidase 2 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of QPP | 21320777 |
| Dipeptidyl peptidase 9 | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of DPP9 | 21320777 |
| Dipeptidyl peptidase 8 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of DPP8 | 21320777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Rattus norvegicus | 4 |
| 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