Compound Detail
CHEMBL1182947
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Basic Information
| ChEMBL ID | CHEMBL1182947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTXXHDKZVSNDOF-XJDOXCRVSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
4.04
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 4.82 | 4.5267 | 15000.0 | 3 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.167 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of DPP4 | 21780776 |
| Dipeptidyl peptidase 4 | IC50 | = | 32000.0 | nM | 4.5 | In vitro inhibition of human Dipeptidylpeptidase IV. | 10090787 |
| Dipeptidyl peptidase 4 | IC50 | = | 55000.0 | nM | 4.26 | Inhibition of human DPP4 | 17958345 |
| Dipeptidyl peptidase 8 | IC50 | = | 71000.0 | nM | 4.15 | Inhibition of human DPP8 | 17958345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10090787 | 10.1021/jm981033g | ADMET | 2 |
| 21780776 | 10.1021/jm200587f | Dipeptidyl peptidase 4 | 2 |
| 10090787 | 10.1021/jm981033g | Dipeptidyl peptidase 4 | 1 |
| 17958345 | 10.1021/jm701005a | Dipeptidyl peptidase 8 | 1 |
| 17958345 | 10.1021/jm701005a | Dipeptidyl peptidase 4 | 1 |
| 17958345 | 10.1021/jm701005a | Dipeptidyl peptidase 2 | 1 |
| 21780776 | 10.1021/jm200587f | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine