Compound Detail
CHEMBL3981165
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Basic Information
| ChEMBL ID | CHEMBL3981165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQHDLCCGZFXNAN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3990991 |
| Active Moiety | CHEMBL3990991 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
-0.31
ALogP
7
HBA
3
HBD
107.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.17
IC50 1 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.17 | 4.975 | 6700.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 6700.0 | nM | 5.17 | Mixed-type inhibition of Trypanosoma brucei TryR assessed as enzyme-inhibitor co... | 27793448 |
| Unchecked | Ki | = | 16800.0 | nM | 4.78 | Mixed-type inhibition of Trypanosoma brucei TryR assessed as enzyme-substrate-in... | 27793448 |
| NON-PROTEIN TARGET | IC50 | = | 72000.0 | nM | 4.14 | Antitrypanosomal against bloostream forms of Trypanosoma brucei gambiense FeoITM... | 27793448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27793448 | 10.1016/j.bmc.2016.10.013 | Unchecked | 5 |
| 27793448 | 10.1016/j.bmc.2016.10.013 | NON-PROTEIN TARGET | 3 |
| 27793448 | 10.1016/j.bmc.2016.10.013 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine