Compound Detail
CHEMBL5569730
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N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
Basic Information
| ChEMBL ID | CHEMBL5569730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICWDAESAANBIGG-LJAQVGFWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
872.9
MW (Da)
-0.89
ALogP
14
HBA
4
HBD
243.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| Prolyl endopeptidase CHEMBL3202 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase FAP | IC50 | = | 0.21 | nM | 9.68 | Inhibition of FAP (unknown origin) | 38656144 |
| Prolyl endopeptidase | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of PREP (unknown origin) | 38656144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38656144 | 10.1021/acs.jmedchem.3c02402 | Prolyl endopeptidase FAP | 1 |
| 38656144 | 10.1021/acs.jmedchem.3c02402 | Dipeptidyl peptidase 4 | 1 |
| 38656144 | 10.1021/acs.jmedchem.3c02402 | Dipeptidyl peptidase 8 | 1 |
| 38656144 | 10.1021/acs.jmedchem.3c02402 | Dipeptidyl peptidase 9 | 1 |
| 38656144 | 10.1021/acs.jmedchem.3c02402 | Dipeptidyl peptidase 2 | 1 |
| 38656144 | 10.1021/acs.jmedchem.3c02402 | Prolyl endopeptidase | 1 |
Data from ChEMBL 36 via Core Engine