Compound Detail
CHEMBL4851477
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CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Br)c(C(=O)OC)c2)c1=O
Basic Information
| ChEMBL ID | CHEMBL4851477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQEQJFRNJAHUTF-MRXNPFEDSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
489.4
MW (Da)
1.56
ALogP
8
HBA
1
HBD
99.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1375726.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 14.17 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2883.3 | nM | Rattus norvegicus |
| T1/2 | 2.52 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated... | 34399391 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34399391 | 10.1016/j.ejmech.2021.113765 | ADMET | 7 |
| 34399391 | 10.1016/j.ejmech.2021.113765 | Dipeptidyl peptidase 4 | 3 |
| 34399391 | 10.1016/j.ejmech.2021.113765 | L02 | 1 |
| 34399391 | 10.1016/j.ejmech.2021.113765 | Dipeptidyl peptidase 9 | 1 |
| 34399391 | 10.1016/j.ejmech.2021.113765 | Dipeptidyl peptidase 8 | 1 |
Data from ChEMBL 36 via Core Engine