Compound Detail
CHEMBL97152
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O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL97152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCFXIXXWTKYGAV-GOTSBHOMSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
4.32
ALogP
6
HBA
0
HBD
93.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl endopeptidase CHEMBL3202 | Ki | 9.68 | 8.41 | 0.2 | 5 |
| Unchecked CHEMBL612545 | Ki | 8.72 | 8.72 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase | Ki | = | 0.21 | nM | 9.68 | In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in ... | 14611847 |
| Prolyl endopeptidase | Ki | = | 1.87 | nM | 8.73 | In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in ... | 14611847 |
| Unchecked | Ki | = | 1.9 | nM | 8.72 | Inhibition of Trypanosoma cruzi prolyl endopeptidase Tc80 | 18053726 |
| Prolyl endopeptidase | Ki | = | 10.0 | nM | 8.0 | In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in hu... | 14611847 |
| Prolyl endopeptidase | Ki | = | 15.0 | nM | 7.82 | In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in hu... | 14611847 |
| Prolyl endopeptidase | Ki | = | 15.0 | nM | 7.82 | Inhibition of human prolyl endopeptidase | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14611847 | 10.1016/s0960-894x(03)00579-1 | Leishmania donovani | 5 |
| 14611847 | 10.1016/s0960-894x(03)00579-1 | Trypanosoma cruzi | 5 |
| 14611847 | 10.1016/s0960-894x(03)00579-1 | Trypanosoma brucei rhodesiense | 5 |
| 14611847 | 10.1016/s0960-894x(03)00579-1 | Prolyl endopeptidase | 4 |
| 14611847 | 10.1016/s0960-894x(03)00579-1 | KB | 3 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prolyl endopeptidase | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Trypanosoma cruzi | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Trypanosoma brucei rhodesiense | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine