Compound Detail
CHEMBL4859647
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Basic Information
| ChEMBL ID | CHEMBL4859647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCZOKUPYRTZAFN-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
30
PK Parameters
13
Publications
0
Known Names
Molecular Properties
415.5
MW (Da)
4.59
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.07
Kd 1 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 9.07 | 9.07 | 0.9 | 1 |
| Acetylcholinesterase CHEMBL220 | Kd | 8.46 | 8.46 | 3.5 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.32 | 5.32 | 4770.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.04 | 5.04 | 9230.0 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 4.5 | 4.5 | 31733.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1082.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 179.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 157.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 14.7 | ng.hr.mL-1 | Homo sapiens |
| AUC | 29.8 | ng.hr.mL-1 | Homo sapiens |
| AUC | 69.4 | ng.hr.mL-1 | Homo sapiens |
| AUC | 135.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 220.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 395.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 256.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 5843.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6433.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1136.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 23.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 17.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 85.92 | nM | Rattus norvegicus |
| Cmax | 40.68 | nM | Canis lupus familiaris |
| Cmax | 2.864 | nM | Homo sapiens |
| Cmax | 5.849 | nM | Homo sapiens |
| Cmax | 20.72 | nM | Homo sapiens |
| Cmax | 39.47 | nM | Homo sapiens |
| Cmax | 56.56 | nM | Homo sapiens |
| Cmax | 2000.1 | nM | Rattus norvegicus |
| Cmax | 517.47 | nM | Rattus norvegicus |
| F | 45.3 | % | Rattus norvegicus |
| F | 61.3 | % | Canis lupus familiaris |
| MRT | 5.21 | hr | Rattus norvegicus |
| MRT | 23.6 | hr | Canis lupus familiaris |
| MRT | 8.9 | hr | Rattus norvegicus |
| MRT | 6.81 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.86 | nM | 9.07 | Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine... | 33570950 |
| Acetylcholinesterase | Kd | = | 3.5 | nM | 8.46 | Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed ... | 33570950 |
| Cytochrome P450 2C9 | IC50 | = | 4770.0 | nM | 5.32 | Inhibition of CYP2C9 in human hepatocytes | 33570950 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9230.0 | nM | 5.04 | Inhibition of human ERG | 33570950 |
| Butyrylcholinesterase | IC50 | = | 31733.33 | nM | 4.5 | Inhibition of rat serum BuChE using S-butyrylthiocholine iodide as substrate inc... | 33570950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33570950 | 10.1021/acs.jmedchem.0c01863 | ADMET | 71 |
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Acetylcholinesterase | 8 |
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Unchecked | 5 |
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Mus musculus | 5 |
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Butyrylcholinesterase | 1 |
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Cytochrome P450 2C9 | 1 |
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Cytochrome P450 1A2 | 1 |
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Cytochrome P450 2B6 | 1 |
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Cytochrome P450 2C8 | 1 |
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Cytochrome P450 2C19 | 1 |
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Cytochrome P450 2D6 | 1 |
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine