Compound Detail
CHEMBL439205
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NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL439205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGNKVNLUAVGKQK-MBMZGMDYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
5.71
ALogP
7
HBA
2
HBD
120.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of human DPP4 | 17958345 |
| Dipeptidyl peptidase 8 | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of human DPP8 | 17958345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17958345 | 10.1021/jm701005a | Dipeptidyl peptidase 8 | 1 |
| 17958345 | 10.1021/jm701005a | Dipeptidyl peptidase 4 | 1 |
| 17958345 | 10.1021/jm701005a | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine