Compound Detail
CHEMBL4165359
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CC(C)S(=O)(=O)c1ccc(-c2c[nH]c3c(=O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4165359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOOFMNGTBDTYFA-JOCHJYFZSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
3.56
ALogP
8
HBA
2
HBD
137.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.333 | hr | Rattus norvegicus |
| T1/2 | 0.7217 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 1.69 | nM | 8.77 | 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 | ADMET | 2 |
| 29078995 | 10.1016/j.ejmech.2017.10.029 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine