Compound Detail
CHEMBL183207
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CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccccc3F)[C@H](Cc3ccccc3)C2)c1
Basic Information
| ChEMBL ID | CHEMBL183207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBBBKJDYCNYZCS-SHQCIBLASA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
2.85
ALogP
6
HBA
3
HBD
124.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.85 | 7.85 | 14.0 | 2 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.72 | 4.72 | 19000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 130.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 130.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 14.0 | nM | 7.85 | Inhibitory concentration against Dipeptidylpeptidase IV | 15324904 |
| Dipeptidyl peptidase 4 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of DPP-4 (unknown origin) | 37647598 |
| Dipeptidyl peptidase 2 | IC50 | = | 19000.0 | nM | 4.72 | Inhibitory concentration against quiescent cell proline peptidase | 15324904 |
| Dipeptidyl peptidase 2 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of DPP-2 (unknown origin) | 37647598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37647598 | 10.1021/acs.jmedchem.3c00412 | ADMET | 2 |
| 15324904 | 10.1016/j.bmcl.2004.06.065 | Dipeptidyl peptidase 4 | 1 |
| 15324904 | 10.1016/j.bmcl.2004.06.065 | Dipeptidyl peptidase 2 | 1 |
| 15324904 | 10.1016/j.bmcl.2004.06.065 | Rattus norvegicus | 1 |
| 15324904 | 10.1016/j.bmcl.2004.06.065 | ADMET | 1 |
| 37647598 | 10.1021/acs.jmedchem.3c00412 | Dipeptidyl peptidase 4 | 1 |
| 37647598 | 10.1021/acs.jmedchem.3c00412 | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine