Compound Detail
CHEMBL1243153
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N#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL1243153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEYZLQVNZFQPGD-JYJNAYRXSA-N |
2
Targets
3
Activities
2
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
1.18
ALogP
4
HBA
1
HBD
93.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Ki 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl endopeptidase FAP CHEMBL4683 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Prolyl endopeptidase FAP CHEMBL5769 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 495.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 336.0 | ng.hr.mL-1 | Mus musculus |
| CL | 87.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 268.39 | nM | Mus musculus |
| F | 10.0 | % | Mus musculus |
| T1/2 | 0.8 | hr | Mus musculus |
| T1/2 | 3.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase FAP | Ki | = | 1.3 | nM | 8.89 | Competitive inhibition of human recombinant FAP expressed in Hi5 insect cells by... | 20718420 |
| Prolyl endopeptidase FAP | IC50 | = | 17.0 | nM | 7.77 | Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using ... | 24617858 |
| Prolyl endopeptidase FAP | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human recombinant FAP expressed in Hi5 insect cells | 20718420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20718420 | 10.1021/jm1002556 | Mus musculus | 7 |
| 20718420 | 10.1021/jm1002556 | Prolyl endopeptidase FAP | 2 |
| 24617858 | 10.1021/jm500031w | Unchecked | 2 |
| 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 |
| 24617858 | 10.1021/jm500031w | Prolyl endopeptidase FAP | 1 |
| 24617858 | 10.1021/jm500031w | Prolyl endopeptidase | 1 |
| 24617858 | 10.1021/jm500031w | Dipeptidyl peptidase 4 | 1 |
| 24617858 | 10.1021/jm500031w | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine