Compound Detail
CHEMBL375442
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CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL375442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDVBGKAKHXNQNZ-BDURURIASA-N |
| Parent Compound | CHEMBL1184875 |
| Active Moiety | CHEMBL1184875 |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
1.92
ALogP
7
HBA
1
HBD
119.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.69 | 4.69 | 20400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.2 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 49.0 | % | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of DPP4 | 16919457 |
| Dipeptidyl peptidase 2 | IC50 | = | 20400.0 | nM | 4.69 | Inhibition of QPP | 16919457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Rattus norvegicus | 3 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Dipeptidyl peptidase 4 | 1 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Dipeptidyl peptidase 2 | 1 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Dipeptidyl peptidase 9 | 1 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Dipeptidyl peptidase 8 | 1 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine