Compound Detail
CHEMBL2425893
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Basic Information
| ChEMBL ID | CHEMBL2425893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRWKTDPDQXVRSA-GOSISDBHSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
437.9
MW (Da)
2.21
ALogP
7
HBA
1
HBD
86.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.34 | 4.34 | 46180.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 17580.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 17.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 73.0 | % | Rattus norvegicus |
| T1/2 | 5.65 | hr | Rattus norvegicus |
| T1/2 | 5.02 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 min... | 23994324 |
| Cytochrome P450 3A4 | IC50 | = | 46180.0 | nM | 4.34 | Inhibition of CYP3A (unknown origin) | 23994324 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human ERG | 23994324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23994324 | 10.1016/j.ejmech.2013.08.010 | Mus musculus | 8 |
| 23994324 | 10.1016/j.ejmech.2013.08.010 | Rattus norvegicus | 6 |
| 23994324 | 10.1016/j.ejmech.2013.08.010 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23994324 | 10.1016/j.ejmech.2013.08.010 | Dipeptidyl peptidase 9 | 1 |
| 23994324 | 10.1016/j.ejmech.2013.08.010 | Dipeptidyl peptidase 8 | 1 |
| 23994324 | 10.1016/j.ejmech.2013.08.010 | Cytochrome P450 3A4 | 1 |
| 23994324 | 10.1016/j.ejmech.2013.08.010 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine