Compound Detail
CHEMBL5429716
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O=C(Nc1ccc(N=C2NCCN2)c(Cl)c1)c1ccc(N=C2NCCN2)cc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5429716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAQJJRAGCBHVQB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5499738 |
| Active Moiety | CHEMBL5499738 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
432.3
MW (Da)
2.61
ALogP
3
HBA
5
HBD
101.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.32
Kd 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 5.46 | 5.46 | 3500.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 4.32 | 4.32 | 47700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 3500.0 | nM | 5.46 | Binding affinity to biotin tagged hairpin DNA 5'-CGAATTCGTCTCCGAATTCG-3' (unknow... | 37729094 |
| Trypanosoma brucei | EC50 | = | 47700.0 | nM | 4.32 | Antitrypanosomal activity against wildtype bloodstream Trypanosoma brucei Lister... | 37729094 |
| Trypanosoma brucei | EC50 | = | 48400.0 | nM | 4.32 | Antitrypanosomal activity against pentamidine resistant Trypanosoma brucei B48 i... | 37729094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Unchecked | 5 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Trypanosoma brucei | 2 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | ADMET | 1 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Trypanosoma cruzi | 1 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | L929 | 1 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Leishmania donovani | 1 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | THP-1 | 1 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Trichomonas vaginalis | 1 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | No relevant target | 1 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Salmon testes DNA | 1 |
Data from ChEMBL 36 via Core Engine