Compound Detail
CHEMBL4448186
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CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)O)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL4448186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYYJZMGNOUXDPE-MRXNPFEDSA-N |
1
Targets
1
Activities
1
Assay Types
10
PK Parameters
8
Publications
0
Known Names
Molecular Properties
484.9
MW (Da)
1.25
ALogP
9
HBA
2
HBD
128.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9624.06 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1301.87 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.833 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 62997.48 | nM | Rattus norvegicus |
| Cmax | 4817.09 | nM | Rattus norvegicus |
| F | 6.76 | % | Rattus norvegicus |
| T1/2 | 5.24 | hr | Rattus norvegicus |
| T1/2 | 1.77 | hr | Rattus norvegicus |
| Tmax | 0.17 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insec... | 31336309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31336309 | 10.1016/j.ejmech.2019.07.045 | ADMET | 11 |
| 31336309 | 10.1016/j.ejmech.2019.07.045 | Dipeptidyl peptidase 4 | 2 |
| 31336309 | 10.1016/j.ejmech.2019.07.045 | Dipeptidyl peptidase 8 | 1 |
| 31336309 | 10.1016/j.ejmech.2019.07.045 | Dipeptidyl peptidase 9 | 1 |
| 31336309 | 10.1016/j.ejmech.2019.07.045 | No relevant target | 1 |
| 31336309 | 10.1016/j.ejmech.2019.07.045 | L02 | 1 |
| 31336309 | 10.1016/j.ejmech.2019.07.045 | Rattus norvegicus | 1 |
| 31336309 | 10.1016/j.ejmech.2019.07.045 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine