Compound Detail
CHEMBL543884
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Cl.Nc1nc(N)nc(CN(CCCNCCCCCCCCCNCCCN(Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)n1
Basic Information
| ChEMBL ID | CHEMBL543884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEXCGHLLFUHGDO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1192617 |
| Active Moiety | CHEMBL1192617 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
765.0
MW (Da)
-1.52
ALogP
24
HBA
10
HBD
393.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Ki 1 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.4 | 5.4 | 4020.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Adenosine transporter 1 CHEMBL2601 | Ki | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 4020.0 | nM | 5.4 | Inhibitory activity against T.b. rhodesiense | 11585449 |
| Trypanosoma brucei brucei | IC50 | = | 32000.0 | nM | 4.5 | Inhibitory activity against Trypanosoma brucei | 11585449 |
| Adenosine transporter 1 | Ki | = | 82000.0 | nM | 4.09 | Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei | 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