Compound Detail
CHEMBL438992
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C[C@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL438992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IALGYAZUJUIBAK-NAWISMDQSA-N |
| Parent Compound | CHEMBL1185878 |
| Active Moiety | CHEMBL1185878 |
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
369.2
MW (Da)
3.10
ALogP
5
HBA
1
HBD
85.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.7 | 6.695 | 200.0 | 2 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 5.85 | 5.85 | 1400.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.43 | 4.43 | 36700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 35.0 | % | Rattus norvegicus |
| T1/2 | 2.71 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of DPP4 | 16919457 |
| Dipeptidyl peptidase 4 | IC50 | = | 203.0 | nM | 6.69 | Inhibition of human recombinant DPP4 expressed in insect cell | 18331795 |
| Dipeptidyl peptidase 2 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of QPP | 16919457 |
| Dipeptidyl peptidase 2 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human recombinant QPP expressed in baculovirus system | 18331795 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 36700.0 | nM | 4.43 | 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 | 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