Compound Detail
CHEMBL544580
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CNc1nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)nc(NC)n1.Cl
Basic Information
| ChEMBL ID | CHEMBL544580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKCBMFVSGUQGHR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193212 |
| Active Moiety | CHEMBL1193212 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
919.2
MW (Da)
3.33
ALogP
24
HBA
10
HBD
281.5
PSA (Ų)
0.03
QED
3
Ro5 Violations
37
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
Ki 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Adenosine transporter 1 CHEMBL2601 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.12 | 4.12 | 76600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 180.0 | nM | 6.75 | Inhibitory activity against T.b. rhodesiense | 11585449 |
| Adenosine transporter 1 | Ki | = | 2400.0 | nM | 5.62 | Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei | 11585449 |
| Trypanosoma brucei brucei | IC50 | = | 2900.0 | nM | 5.54 | Inhibitory activity against Trypanosoma brucei | 11585449 |
| Rattus norvegicus | IC50 | = | 76600.0 | nM | 4.12 | 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