Compound Detail
CHEMBL116649
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Basic Information
| ChEMBL ID | CHEMBL116649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHAJMVPMNOBILF-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
231.1
MW (Da)
1.72
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.44
IC50 2 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.44 | 5.77 | 360.0 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.33 | 5.33 | 4720.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 4.78 | 4.78 | 16500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 360.0 | nM | 6.44 | Inhibition of rabbit liver carboxylesterase expressed in sf21 cells | 17378546 |
| Trypanosoma brucei brucei | IC50 | = | 4720.0 | nM | 5.33 | DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro | - |
| Unchecked | Ki | = | 7940.0 | nM | 5.1 | Inhibition of human intestinal carboxylesterase expressed in sf21 cells | 17378546 |
| Liver carboxylesterase 1 | Ki | = | 16500.0 | nM | 4.78 | Inhibition of human liver CE1 expressed in sf21 cells | 17378546 |
| Unchecked | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of Escherichia coli N5-CAIR synthetase by phosphate assay | 19362848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378546 | 10.1021/jm061471k | Unchecked | 2 |
| 19362848 | 10.1016/j.bmc.2009.03.043 | 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 | Acetylcholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Cholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Liver carboxylesterase 1 | 1 |
| - | 10.6019/CHEMBL2094269 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL2094269 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine