Compound Detail
CHEMBL558585
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Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL558585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIISQNZRIRZLDV-SBSPUUFOSA-N |
| Parent Compound | CHEMBL517072 |
| Active Moiety | CHEMBL517072 |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.3
MW (Da)
2.65
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.39 | uM h/mpk | Rattus norvegicus |
| CL | 58.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 160.0 | nM | Rattus norvegicus |
| F | 61.0 | % | Rattus norvegicus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 71.0 | nM | 7.15 | In vitro inhibitory concentration was measured against dipeptidylpeptidase IV | 15634008 |
| Dipeptidyl peptidase 2 | IC50 | = | 78000.0 | nM | 4.11 | In vitro inhibitory concentration was measured against quiescent cell proline di... | 15634008 |
| Dipeptidyl peptidase 8 | IC50 | = | 80000.0 | nM | 4.1 | In vitro inhibitory concentration was measured against dipeptidylpeptidase 8 | 15634008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634008 | 10.1021/jm0493156 | ADMET | 5 |
| 15634008 | 10.1021/jm0493156 | Dipeptidyl peptidase 4 | 1 |
| 15634008 | 10.1021/jm0493156 | Dipeptidyl peptidase 2 | 1 |
| 15634008 | 10.1021/jm0493156 | Dipeptidyl peptidase 8 | 1 |
| 15634008 | 10.1021/jm0493156 | Dipeptidyl peptidase 9 | 1 |
Data from ChEMBL 36 via Core Engine