Compound Detail
CHEMBL4750058
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N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2-c2ccc3ccccc3c2)n1
Basic Information
| ChEMBL ID | CHEMBL4750058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIACSSXDUXVEGP-QFIPXVFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
5.04
ALogP
5
HBA
1
HBD
86.1
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Prolyl endopeptidase CHEMBL3202 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase FAP | IC50 | = | 4.0 | nM | 8.4 | Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay | 33571650 |
| Prolyl endopeptidase | IC50 | = | 26.0 | nM | 7.58 | Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay | 33571650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33571650 | 10.1016/j.bmcl.2021.127846 | Prolyl endopeptidase FAP | 2 |
| 33571650 | 10.1016/j.bmcl.2021.127846 | Dipeptidyl peptidase 4 | 1 |
| 33571650 | 10.1016/j.bmcl.2021.127846 | Prolyl endopeptidase | 1 |
| 33571650 | 10.1016/j.bmcl.2021.127846 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine