Compound Detail
CHEMBL4165967
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3ccsc3)c[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL4165967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOXQATZMSSXDKE-GOSISDBHSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.44
ALogP
7
HBA
2
HBD
103.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2920.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 146.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 33.4 | % | Rattus norvegicus |
| T1/2 | 0.7833 | hr | Rattus norvegicus |
| T1/2 | 2.667 | hr | Homo sapiens |
| T1/2 | 7.89 | hr | Rattus norvegicus |
| Tmax | 2.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.76 | nM | 9.12 | Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins... | 29078995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29078995 | 10.1016/j.ejmech.2017.10.029 | Rattus norvegicus | 10 |
| 29078995 | 10.1016/j.ejmech.2017.10.029 | Mus musculus | 4 |
| 29078995 | 10.1016/j.ejmech.2017.10.029 | ADMET | 2 |
| 29078995 | 10.1016/j.ejmech.2017.10.029 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine