Compound Detail
CHEMBL375745
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL375745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRWXQAHSGSNIJY-JPZWBZILSA-N |
| Parent Compound | CHEMBL1198584 |
| Active Moiety | CHEMBL1198584 |
3
Targets
5
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
2.06
ALogP
7
HBA
1
HBD
119.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.72 | 7.72 | 19.0 | 2 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.75 | 4.75 | 17600.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.23 | 4.23 | 58500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 36.0 | % | Rattus norvegicus |
| F | 95.0 | % | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| T1/2 | 1.75 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of DPP4 | 16919457 |
| Dipeptidyl peptidase 4 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of human recombinant DPP4 expressed in insect cell | 18331795 |
| Dipeptidyl peptidase 2 | IC50 | = | 17600.0 | nM | 4.75 | Inhibition of QPP | 16919457 |
| Dipeptidyl peptidase 2 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of human recombinant QPP expressed in baculovirus system | 18331795 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 58500.0 | nM | 4.23 | Inhibition of hERG potassium channel | 16919457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18331795 | 10.1016/j.bmcl.2008.02.050 | Unchecked | 6 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Rattus norvegicus | 3 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Canis familiaris | 2 |
| 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 |
| 18331795 | 10.1016/j.bmcl.2008.02.050 | Dipeptidyl peptidase 4 | 1 |
| 18331795 | 10.1016/j.bmcl.2008.02.050 | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine