Compound Detail
CHEMBL459357
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CN(C)C(=O)[C@@H](c1ccc(C2=CN3N=CNC3C=C2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
Basic Information
| ChEMBL ID | CHEMBL459357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMGVBNUGILZVLF-GFDAQUBOSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
0.84
ALogP
6
HBA
2
HBD
94.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 43.0 | % | Rattus norvegicus |
| F | 94.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of DPP4 | 19217790 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 86000.0 | nM | 4.07 | Inhibition of human ERG | 19217790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19217790 | 10.1016/j.bmc.2009.01.061 | Dipeptidyl peptidase 4 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Dipeptidyl peptidase 2 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Dipeptidyl peptidase 8 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Dipeptidyl peptidase 9 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Rattus norvegicus | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Canis familiaris | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine