Compound Detail
CHEMBL373781
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Basic Information
| ChEMBL ID | CHEMBL373781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZICIZFBOAQLOTF-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
1.45
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 5.81 | 5.81 | 1560.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.81 | 5.395 | 1540.0 | 2 |
| Cholinesterase CHEMBL1914 | Ki | 5.17 | 5.17 | 6710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 1560.0 | nM | 5.81 | Inhibition of human liver CE1 expressed in sf21 cells | 17378546 |
| Unchecked | Ki | = | 1540.0 | nM | 5.81 | Inhibition of human intestinal carboxylesterase expressed in sf21 cells | 17378546 |
| Cholinesterase | Ki | = | 6710.0 | nM | 5.17 | Inhibition of human BChE | 17378546 |
| Unchecked | Ki | = | 10500.0 | nM | 4.98 | Inhibition of rabbit liver carboxylesterase expressed in sf21 cells | 17378546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378546 | 10.1021/jm061471k | Unchecked | 2 |
| 17378546 | 10.1021/jm061471k | Acetylcholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Liver carboxylesterase 1 | 1 |
| 17378546 | 10.1021/jm061471k | Cholinesterase | 1 |
| 29449910 | 10.1039/C7MD00434F | Trichomonas vaginalis | 1 |
| 29449910 | 10.1039/C7MD00434F | Giardia intestinalis | 1 |
| 29449910 | 10.1039/C7MD00434F | Entamoeba histolytica | 1 |
| 29449910 | 10.1039/C7MD00434F | Limosilactobacillus reuteri | 1 |
| 29449910 | 10.1039/C7MD00434F | Lactobacillus acidophilus | 1 |
| 29449910 | 10.1039/C7MD00434F | Lacticaseibacillus rhamnosus | 1 |
| 29449910 | 10.1039/C7MD00434F | Escherichia coli | 1 |
| 36307033 | 10.1016/j.bmcl.2022.129037 | Acetylcholinesterase | 1 |
| 36307033 | 10.1016/j.bmcl.2022.129037 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine