Compound Detail
CHEMBL3084937
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CN(C)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCSC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3084937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNIPDCCYTNWVBG-ZVZYQTTQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
1.48
ALogP
6
HBA
3
HBD
124.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 7.5 | nM | 8.12 | Inhibitory activity against dipeptidylpeptidase IV. | 14684294 |
| Dipeptidyl peptidase 2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory activity against quiescent cell prolyl peptidase (QPP). | 14684294 |
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 |
Data from ChEMBL 36 via Core Engine