Compound Detail
CHEMBL1682974
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N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1682974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXWYQMPOVCJLIS-NOLJZWGESA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.73
ALogP
5
HBA
2
HBD
84.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.48 | 7.48 | 33.0 | 2 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.44 | 6.3 | 360.0 | 2 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 33.0 | nM | 7.48 | Inhibitory activity against dipeptidylpeptidase IV. | 14684294 |
| Dipeptidyl peptidase 4 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of DPP4 | 21320777 |
| Dipeptidyl peptidase 8 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of DPP8 | 21320777 |
| Dipeptidyl peptidase 2 | IC50 | = | 360.0 | nM | 6.44 | Inhibitory activity against quiescent cell prolyl peptidase (QPP). | 14684294 |
| Dipeptidyl peptidase 9 | IC50 | = | 570.0 | nM | 6.24 | Inhibition of DPP9 | 21320777 |
| Dipeptidyl peptidase 2 | IC50 | = | 690.0 | nM | 6.16 | Inhibition of QPP | 21320777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14684294 | 10.1016/j.bmcl.2003.10.016 | Dipeptidyl peptidase 4 | 1 |
| 14684294 | 10.1016/j.bmcl.2003.10.016 | Dipeptidyl peptidase 2 | 1 |
| 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