Compound Detail
CHEMBL4753316
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N#Cc1ccc(-c2ccc(Cc3nc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)cs3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4753316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEVNJKBZDRFUJQ-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
3.76
ALogP
6
HBA
1
HBD
109.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Prolyl endopeptidase CHEMBL3202 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase FAP | IC50 | = | 12.0 | nM | 7.92 | Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay | 33571650 |
| Prolyl endopeptidase | IC50 | = | 103.0 | nM | 6.99 | 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