Compound Detail
CHEMBL234412
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Basic Information
| ChEMBL ID | CHEMBL234412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYTDSNSLAQHLJL-XIRDDKMYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
318.5
MW (Da)
3.14
ALogP
4
HBA
1
HBD
47.7
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.28 | 6.215 | 520.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | mL.min-1.g-1 | Homo sapiens |
| CL | 4700.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 520.0 | nM | 6.28 | Inhibition of human DPP4 | 17418568 |
| Dipeptidyl peptidase 4 | IC50 | = | 710.0 | nM | 6.15 | Inhibition of human DPP4 expressed in baculovirus system | 18207285 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17418568 | 10.1016/j.bmcl.2007.03.072 | Liver microsomes | 2 |
| 17418568 | 10.1016/j.bmcl.2007.03.072 | No relevant target | 2 |
| 17418568 | 10.1016/j.bmcl.2007.03.072 | Rattus norvegicus | 1 |
| 17418568 | 10.1016/j.bmcl.2007.03.072 | Cytochrome P450 2D6 | 1 |
| 17418568 | 10.1016/j.bmcl.2007.03.072 | Cytochrome P450 2C9 | 1 |
| 17418568 | 10.1016/j.bmcl.2007.03.072 | Dipeptidyl peptidase 4 | 1 |
| 17418568 | 10.1016/j.bmcl.2007.03.072 | ADMET | 1 |
| 17418568 | 10.1016/j.bmcl.2007.03.072 | Cytochrome P450 3A4 | 1 |
| 18207285 | 10.1016/j.ejmech.2007.11.014 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine