Compound Detail
CHEMBL4066464
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Basic Information
| ChEMBL ID | CHEMBL4066464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIUQKBLYKUOUTR-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
8.18
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Ki 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.92 | 5.42 | 1200.0 | 2 |
| J774.1 CHEMBL4296442 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 10.0 | nM | 8.0 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... | 28698054 |
| Trypanosoma brucei brucei | IC50 | = | 10.0 | nM | 8.0 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... | 28698054 |
| Unchecked | Ki | = | 1200.0 | nM | 5.92 | Mixed-type inhibition of Trypanosoma brucei trypanothione reductase assessed as ... | 28698054 |
| J774.1 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay | 28698054 |
| Unchecked | Ki | = | 12000.0 | nM | 4.92 | Mixed-type inhibition of Trypanosoma brucei trypanothione reductase assessed as ... | 28698054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28698054 | 10.1016/j.bmc.2017.06.051 | Unchecked | 5 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Trypanosoma brucei brucei | 2 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | J774.1 | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | No relevant target | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Trypanothione reductase | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Leishmania infantum | 1 |
Data from ChEMBL 36 via Core Engine