Compound Detail
CHEMBL184040
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CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccccc3)C(Cc3ccccc3)C2)c1
Basic Information
| ChEMBL ID | CHEMBL184040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGJULGSPFQYBAN-RXVAYIKUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
2.71
ALogP
6
HBA
3
HBD
124.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.87 | 6.87 | 134.0 | 2 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 134.0 | nM | 6.87 | Inhibitory concentration against Dipeptidylpeptidase IV | 15324904 |
| Dipeptidyl peptidase 4 | IC50 | = | 134.0 | nM | 6.87 | Inhibition of DPP-4 (unknown origin) | 37647598 |
| Dipeptidyl peptidase 2 | IC50 | = | 7700.0 | nM | 5.11 | Inhibitory concentration against quiescent cell proline peptidase | 15324904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15324904 | 10.1016/j.bmcl.2004.06.065 | Dipeptidyl peptidase 4 | 1 |
| 15324904 | 10.1016/j.bmcl.2004.06.065 | Dipeptidyl peptidase 2 | 1 |
| 37647598 | 10.1021/acs.jmedchem.3c00412 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine