Compound Detail
CHEMBL279905
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Basic Information
| ChEMBL ID | CHEMBL279905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHVVOGYMOKHKHG-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1183102 |
| Active Moiety | CHEMBL1183102 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
333.9
MW (Da)
5.04
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.72
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.96
IC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanothione reductase CHEMBL5131 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.67 | 5.37 | 2150.0 | 2 |
| Trypanothione reductase CHEMBL5131 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | Ki | = | 1100.0 | nM | 5.96 | Inhibitory activity against Trypanosoma cruzi trypanothione reductase | 10956223 |
| D(2) dopamine receptor | Ki | = | 2150.0 | nM | 5.67 | Compound was tested for inhibitory activity against the binding of [3H]spiperone... | 2887659 |
| D(2) dopamine receptor | Ki | = | 8570.0 | nM | 5.07 | Tested for Competitive binding inhibition of [3H]spiperone to Dopamine receptor ... | - |
| Trypanothione reductase | IC50 | = | 28000.0 | nM | 4.55 | Inhibitory activity against Trypanosoma cruzi trypanothione reductase | 10956223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956223 | 10.1021/jm000156+ | Trypanothione reductase | 2 |
| 2887659 | 10.1021/jm00392a019 | D(2) dopamine receptor | 1 |
| - | 10.1016/S0960-894X(00)80323-6 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine