Compound Detail
CHEMBL3343930
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL3343930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPJCDWMOZIAYNB-HKBQPEDESA-N |
3
Targets
5
Activities
1
Assay Types
5
PK Parameters
14
Publications
0
Known Names
Molecular Properties
583.8
MW (Da)
6.82
ALogP
5
HBA
4
HBD
108.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 9.59 | 8.98 | 0.3 | 2 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.8 | 7.485 | 15.9 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.94 | 6.94 | 116.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| KA | 1120.0 | nM | Homo sapiens |
| KA | 2660.0 | nM | Homo sapiens |
| KA | 4460.0 | nM | Homo sapiens |
| KA | 24200.0 | nM | Homo sapiens |
| KA | 1130.0 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.26 | nM | 9.59 | Inhibition of equine serum BuChE by microplate reader based analysis | 39283654 |
| Cholinesterase | IC50 | = | 4.3 | nM | 8.37 | Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate... | 25282654 |
| Acetylcholinesterase | IC50 | = | 15.9 | nM | 7.8 | Inhibition of electric eel AChE by microplate reader based analysis | 39283654 |
| Acetylcholinesterase | IC50 | = | 67.3 | nM | 7.17 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 25282654 |
| Acetylcholinesterase | IC50 | = | 116.0 | nM | 6.94 | Inhibition of human AChE using acetylthiocholine iodide as substrate incubated f... | 25282654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25282654 | 10.1016/j.bmc.2014.08.035 | Acetylcholinesterase | 2 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | No relevant target | 2 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Cholinesterase | 1 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Unchecked | 1 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Amyloid-beta precursor protein | 1 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | ADMET | 1 |
| 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