Compound Detail
CHEMBL461912
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Basic Information
| ChEMBL ID | CHEMBL461912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEXSRKUIBIGLOG-UWVGGRQHSA-N |
5
Targets
8
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
224.3
MW (Da)
-0.04
ALogP
4
HBA
2
HBD
96.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.93
Ki 1 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 6.93 | 6.93 | 118.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.5 | 6.5 | 320.0 | 2 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.24 | 6.12 | 577.0 | 2 |
| Dipeptidyl peptidase IV CHEMBL4295559 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | Ki | = | 5.2 | nM | 8.28 | In vitro test for inhibitory activity against human dipeptidyl peptidase IV. | - |
| Dipeptidyl peptidase 9 | IC50 | = | 118.0 | nM | 6.93 | Inhibition of DPP9 | 18556199 |
| Dipeptidyl peptidase 4 | IC50 | = | 320.0 | nM | 6.5 | Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) | 14584950 |
| Dipeptidyl peptidase 4 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of DPP4 | 18556199 |
| Dipeptidyl peptidase 8 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of DPP8 | 18556199 |
| Dipeptidyl peptidase 2 | IC50 | = | 577.0 | nM | 6.24 | Inhibition of DPP2 | 18556199 |
| Dipeptidyl peptidase 2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II) | 14584950 |
| Dipeptidyl peptidase IV | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in E... | 28826083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28826083 | 10.1016/j.ejmech.2017.08.024 | Dipeptidyl peptidase IV | 3 |
| 14584950 | 10.1021/jm0308803 | Dipeptidyl peptidase 4 | 2 |
| - | 10.1016/0960-894X(96)00190-4 | Dipeptidyl peptidase 4 | 1 |
| - | 10.1016/0960-894X(96)00190-4 | ADMET | 1 |
| 14584950 | 10.1021/jm0308803 | Dipeptidyl peptidase 2 | 1 |
| 18556199 | 10.1016/j.bmcl.2008.05.080 | Dipeptidyl peptidase 8 | 1 |
| 18556199 | 10.1016/j.bmcl.2008.05.080 | Dipeptidyl peptidase 9 | 1 |
| 18556199 | 10.1016/j.bmcl.2008.05.080 | Dipeptidyl peptidase 4 | 1 |
| 18556199 | 10.1016/j.bmcl.2008.05.080 | Dipeptidyl peptidase 2 | 1 |
| 28826083 | 10.1016/j.ejmech.2017.08.024 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine