Compound Detail
CHEMBL3084950
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N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)OCc2ccc(Cl)c(Cl)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3084950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITTGFFWXLHEONY-ZQIUZPCESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
3.64
ALogP
5
HBA
2
HBD
84.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 29.0 | nM | 7.54 | Inhibitory activity against dipeptidylpeptidase IV. | 14684294 |
| Dipeptidyl peptidase 2 | IC50 | = | 170.0 | nM | 6.77 | 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