Compound Detail
CHEMBL374970
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Basic Information
| ChEMBL ID | CHEMBL374970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYWOFWNKZLWLPZ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
217.2
MW (Da)
1.54
ALogP
3
HBA
0
HBD
54.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 5.11 | 5.11 | 7690.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.56 | 4.365 | 27400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 7690.0 | nM | 5.11 | Inhibition of human liver CE1 expressed in sf21 cells | 17378546 |
| Unchecked | Ki | = | 27400.0 | nM | 4.56 | Inhibition of rabbit liver carboxylesterase expressed in sf21 cells | 17378546 |
| Unchecked | Ki | = | 68200.0 | nM | 4.17 | Inhibition of human intestinal 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 | Cholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Liver carboxylesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine