Compound Detail
CHEMBL5594353
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL5594353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOECCSMKICMYIT-NDEPHWFRSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
5.65
ALogP
5
HBA
4
HBD
108.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.37 | 6.37 | 426.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| KA | 1920.0 | nM | Homo sapiens |
| KA | 5180.0 | nM | Homo sapiens |
| KA | 21700.0 | nM | Homo sapiens |
| KA | 50.0 | uM | Homo sapiens |
| KA | 1920.0 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.5 | nM | 9.3 | Inhibition of equine serum BuChE by microplate reader based analysis | 39283654 |
| Acetylcholinesterase | IC50 | = | 426.0 | nM | 6.37 | 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