Compound Detail
CHEMBL333636
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Basic Information
| ChEMBL ID | CHEMBL333636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFZSCCJTJGWTDZ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
175.2
MW (Da)
1.44
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.52 | 4.295 | 30500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 30500.0 | nM | 4.52 | Inhibition of rabbit liver carboxylesterase expressed in sf21 cells | 17378546 |
| Unchecked | Ki | = | 84600.0 | nM | 4.07 | Inhibition of human intestinal carboxylesterase expressed in sf21 cells | 17378546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378546 | 10.1021/jm061471k | Unchecked | 2 |
| 14505663 | 10.1016/s0960-894x(03)00756-x | Cruzipain | 1 |
| 14505663 | 10.1016/s0960-894x(03)00756-x | Falcipain 2 | 1 |
| 14505663 | 10.1016/s0960-894x(03)00756-x | Rhodesain | 1 |
| 17378546 | 10.1021/jm061471k | Liver carboxylesterase 1 | 1 |
| 17378546 | 10.1021/jm061471k | Acetylcholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine