Compound Detail
CHEMBL1243126
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N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL1243126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYJOKMDLJXDDNB-QAETUUGQSA-N |
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
0.89
ALogP
4
HBA
1
HBD
93.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 7.7 | 7.7 | 20.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 460.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 408.0 | ng.hr.mL-1 | Mus musculus |
| CL | 94.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 546.29 | nM | Mus musculus |
| F | 12.0 | % | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 1.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase FAP | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human recombinant FAP expressed in Hi5 insect cells | 20718420 |
| Prolyl endopeptidase FAP | IC50 | = | 20.0 | nM | 7.7 | Inhibition of FAP (unknown origin) | 31393718 |
| Prolyl endopeptidase FAP | IC50 | = | 20.0 | nM | 7.7 | Inhibition of FAP (unknown origin) | 35797897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20718420 | 10.1021/jm1002556 | Mus musculus | 7 |
| 20718420 | 10.1021/jm1002556 | Prolyl endopeptidase FAP | 1 |
| 20718420 | 10.1021/jm1002556 | Dipeptidyl peptidase 8 | 1 |
| 20718420 | 10.1021/jm1002556 | Dipeptidyl peptidase 9 | 1 |
| 20718420 | 10.1021/jm1002556 | Dipeptidyl peptidase 2 | 1 |
| 20718420 | 10.1021/jm1002556 | Dipeptidyl peptidase 4 | 1 |
| 31393718 | 10.1021/acs.jmedchem.9b00642 | Prolyl endopeptidase FAP | 1 |
| 35797897 | 10.1016/j.ejmech.2022.114543 | Prolyl endopeptidase FAP | 1 |
| 35797897 | 10.1016/j.ejmech.2022.114543 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine