Compound Detail
CHEMBL5594120
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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL5594120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTWCDESHQFKUHK-MHZLTWQESA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
5.56
ALogP
5
HBA
3
HBD
92.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.8 | 6.8 | 158.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| KA | 50.0 | uM | Homo sapiens |
| KA | 50.0 | uM | Homo sapiens |
| KA | 50.0 | uM | Homo sapiens |
| KA | 50.0 | uM | Homo sapiens |
| KA | 50.0 | uM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.38 | nM | 9.42 | Inhibition of equine serum BuChE by microplate reader based analysis | 39283654 |
| Acetylcholinesterase | IC50 | = | 158.0 | nM | 6.8 | Inhibition of electric eel AChE by microplate reader based analysis | 39283654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Carbonic anhydrase 1 | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Carbonic anhydrase 2 | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Carbonic anhydrase 4 | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Carbonic anhydrase 5B, mitochondrial | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Carbonic anhydrase 7 | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Acetylcholinesterase | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Cholinesterase | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine