Compound Detail
CHEMBL474048
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N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2cc(C(F)(F)F)nc2C1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL474048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRWKGLVKDGJMNK-FXMYHANSSA-N |
| Parent Compound | CHEMBL1186665 |
| Active Moiety | CHEMBL1186665 |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
0.87
ALogP
6
HBA
1
HBD
108.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of DPP4 | 19269819 |
| Dipeptidyl peptidase 8 | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of DPP8 | 19269819 |
| Dipeptidyl peptidase 2 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of DPP2 | 19269819 |
| Unchecked | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of FAP | 19269819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19269819 | 10.1016/j.bmcl.2009.02.061 | Unchecked | 2 |
| 19269819 | 10.1016/j.bmcl.2009.02.061 | Dipeptidyl peptidase 4 | 1 |
| 19269819 | 10.1016/j.bmcl.2009.02.061 | Dipeptidyl peptidase 8 | 1 |
| 19269819 | 10.1016/j.bmcl.2009.02.061 | Dipeptidyl peptidase 2 | 1 |
| 34428715 | 10.1016/j.bmc.2021.116354 | Unchecked | 1 |
| 34428715 | 10.1016/j.bmc.2021.116354 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine