Compound Detail
CHEMBL3817958
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N#C[C@@H]1CCCN1C(=O)[C@@H]1CC=C[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL3817958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSPHQZYIDJUMKI-OKYOBFRVSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
2.35
ALogP
3
HBA
0
HBD
64.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl endopeptidase CHEMBL3202 | Ki | 9.12 | 9.06 | 0.8 | 2 |
| Unchecked CHEMBL612545 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase | Ki | = | 0.75 | nM | 9.12 | Inhibition of human POP by tight binding based Morrison equation analysis | 26619267 |
| Prolyl endopeptidase | Ki | = | 1.0 | nM | 9.0 | Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 ... | 26619267 |
| Unchecked | Ki | = | 1.0 | nM | 9.0 | Inhibition of POP (unknown origin) | 35797897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26619267 | 10.1021/acs.jmedchem.5b01296 | Liver microsome | 3 |
| 26619267 | 10.1021/acs.jmedchem.5b01296 | Prolyl endopeptidase | 2 |
| 35797897 | 10.1016/j.ejmech.2022.114543 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine