Compound Detail
CHEMBL375304
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Basic Information
| ChEMBL ID | CHEMBL375304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTYQTGGBFCQOTL-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
2.16
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 5.36 | 5.36 | 4350.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.31 | 5.285 | 4900.0 | 2 |
| Cholinesterase CHEMBL1914 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 4350.0 | nM | 5.36 | Inhibition of human liver CE1 expressed in sf21 cells | 17378546 |
| Unchecked | Ki | = | 4900.0 | nM | 5.31 | Inhibition of rabbit liver carboxylesterase expressed in sf21 cells | 17378546 |
| Unchecked | Ki | = | 5510.0 | nM | 5.26 | Inhibition of human intestinal carboxylesterase expressed in sf21 cells | 17378546 |
| Cholinesterase | Ki | = | 21000.0 | nM | 4.68 | Inhibition of human BChE | 17378546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378546 | 10.1021/jm061471k | Unchecked | 2 |
| 17378546 | 10.1021/jm061471k | Acetylcholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Cholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Liver carboxylesterase 1 | 1 |
| 35413617 | 10.1016/j.ejmech.2022.114355 | HL-60 | 1 |
| 35413617 | 10.1016/j.ejmech.2022.114355 | A549 | 1 |
| 35413617 | 10.1016/j.ejmech.2022.114355 | SMMC-7721 | 1 |
| 35413617 | 10.1016/j.ejmech.2022.114355 | MCF7 | 1 |
| 35413617 | 10.1016/j.ejmech.2022.114355 | SW480 | 1 |
Data from ChEMBL 36 via Core Engine