Compound Detail
CHEMBL548540
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Basic Information
| ChEMBL ID | CHEMBL548540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXHNNUCABLCYSD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
374.9
MW (Da)
5.05
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.63
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.07
IC50 1 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.18 | 6.18 | 666.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.07 | 4.655 | 8493.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 666.0 | nM | 6.18 | DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro | - |
| Unchecked | EC50 | = | 8493.0 | nM | 5.07 | PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi... | - |
| Unchecked | EC50 | = | 57516.0 | nM | 4.24 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 2 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| - | 10.6019/CHEMBL2094269 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL2094269 | MRC5 | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
Data from ChEMBL 36 via Core Engine