Compound Detail
CHEMBL544581
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CN(C)c1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(N(C)C)n2)n1.Cl
Basic Information
| ChEMBL ID | CHEMBL544581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUOBHUHAQOHCDN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193213 |
| Active Moiety | CHEMBL1193213 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
588.9
MW (Da)
2.74
ALogP
14
HBA
6
HBD
184.0
PSA (Ų)
0.09
QED
3
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.46
Ki 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine transporter 1 CHEMBL2601 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.29 | 4.29 | 50900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine transporter 1 | Ki | = | 240.0 | nM | 6.62 | Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei | 11585449 |
| Trypanosoma brucei rhodesiense | IC50 | = | 3500.0 | nM | 5.46 | Inhibitory activity against T.b. rhodesiense | 11585449 |
| ADMET | IC50 | = | 9700.0 | nM | 5.01 | Inhibitory activity against Trypanosoma cruzi | 11585449 |
| Rattus norvegicus | IC50 | = | 50900.0 | nM | 4.29 | 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