Compound Detail
CHEMBL542208
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Basic Information
| ChEMBL ID | CHEMBL542208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHIBQWSAQPOGRV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1191151 |
| Active Moiety | CHEMBL1191151 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
546.8
MW (Da)
2.44
ALogP
14
HBA
8
HBD
173.6
PSA (Ų)
0.09
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Ki 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Adenosine transporter 1 CHEMBL2601 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 4000.0 | nM | 5.4 | Inhibitory activity against Trypanosoma brucei | 11585449 |
| Adenosine transporter 1 | Ki | = | 14000.0 | nM | 4.85 | Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei | 11585449 |
| Trypanosoma brucei rhodesiense | IC50 | = | 17000.0 | nM | 4.77 | Inhibitory activity against T.b. rhodesiense | 11585449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585449 | 10.1021/jm010854+ | Adenosine transporter 1 | 1 |
| 11585449 | 10.1021/jm010854+ | Trypanosoma brucei rhodesiense | 1 |
| 11585449 | 10.1021/jm010854+ | Trypanosoma brucei brucei | 1 |
| 11585449 | 10.1021/jm010854+ | ADMET | 1 |
| 11585449 | 10.1021/jm010854+ | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine