Compound Detail
CHEMBL378650
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Basic Information
| ChEMBL ID | CHEMBL378650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTZZSZGETRRBFR-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
337.5
MW (Da)
3.26
ALogP
3
HBA
2
HBD
55.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.21
Ki 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Trypanothione reductase CHEMBL5131 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.37 | 5.2667 | 4300.0 | 3 |
| Glutamate NMDA receptor CHEMBL1907608 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 620.0 | nM | 6.21 | Trypanocidal activity against drug-sensitive Trypanosoma brucei brucei Lab 110 E... | 25661449 |
| Trypanothione reductase | Ki | = | 4000.0 | nM | 5.4 | Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of... | 25661449 |
| Trypanosoma brucei rhodesiense | IC50 | = | 4300.0 | nM | 5.37 | Trypanocidal activity against clinical isolate Trypanosoma brucei rhodesiense KE... | 25661449 |
| Trypanosoma brucei rhodesiense | IC50 | = | 4500.0 | nM | 5.35 | Trypanocidal activity against clinical isolate Trypanosoma brucei rhodesiense KE... | 25661449 |
| Trypanosoma brucei rhodesiense | IC50 | = | 8300.0 | nM | 5.08 | Trypanocidal activity against pentamidine and melarsoprol-resistant Trypanosoma ... | 25661449 |
| Glutamate NMDA receptor | IC50 | = | 14200.0 | nM | 4.85 | Inhibition of [3H]MK-801 binding to rat NMDA receptor | 16563762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25661449 | 10.1016/j.bmc.2015.01.018 | Trypanosoma brucei rhodesiense | 3 |
| 16563762 | 10.1016/j.bmcl.2006.03.015 | Glutamate NMDA receptor | 2 |
| 25661449 | 10.1016/j.bmc.2015.01.018 | Trypanosoma brucei brucei | 2 |
| 25661449 | 10.1016/j.bmc.2015.01.018 | Trypanothione reductase | 1 |
| 25661449 | 10.1016/j.bmc.2015.01.018 | Mus musculus | 1 |
| 25661449 | 10.1016/j.bmc.2015.01.018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine