Compound Detail
CHEMBL544335
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CN(C)c1nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N(C)C)nc(N(C)C)n2)nc(N(C)C)n1.Cl
Basic Information
| ChEMBL ID | CHEMBL544335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDUVJVQGEXPRQF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193002 |
| Active Moiety | CHEMBL1193002 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
645.0
MW (Da)
3.71
ALogP
14
HBA
4
HBD
138.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.1
Ki 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Adenosine transporter 1 CHEMBL2601 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 800.0 | nM | 6.1 | Inhibitory activity against Trypanosoma cruzi | 11585449 |
| Trypanosoma brucei rhodesiense | IC50 | = | 810.0 | nM | 6.09 | Inhibitory activity against T.b. rhodesiense | 11585449 |
| Trypanosoma brucei brucei | IC50 | = | 1700.0 | nM | 5.77 | Inhibitory activity against Trypanosoma brucei | 11585449 |
| Adenosine transporter 1 | Ki | = | 2500.0 | nM | 5.6 | Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei | 11585449 |
| Rattus norvegicus | IC50 | = | 6800.0 | nM | 5.17 | Inhibitory activity against L-6 rat myoblast cells | 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