Compound Detail
CHEMBL5415696
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Basic Information
| ChEMBL ID | CHEMBL5415696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUYUSBWVNHNMIG-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
4.60
ALogP
5
HBA
5
HBD
126.6
PSA (Ų)
0.22
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.8
Kd 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.8 | 6.6 | 160.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 6.68 | 6.285 | 210.0 | 2 |
| Leishmania donovani CHEMBL367 | EC50 | 6.58 | 6.385 | 260.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 6.24 | 6.24 | 580.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 160.0 | nM | 6.8 | Antitrypanosomal activity against pentamidine resistant Trypanosoma brucei B48 i... | 37729094 |
| Trypanosoma cruzi | EC50 | = | 210.0 | nM | 6.68 | Antitrypanosomal activity against Trypanosoma cruzi epimastigotes CL-B5 expressi... | 37729094 |
| Leishmania donovani | EC50 | = | 260.0 | nM | 6.58 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 promastigote... | 37729094 |
| Trypanosoma brucei | EC50 | = | 400.0 | nM | 6.4 | Antitrypanosomal activity against wildtype bloodstream Trypanosoma brucei Lister... | 37729094 |
| Unchecked | Kd | = | 580.0 | nM | 6.24 | Binding affinity to biotin tagged hairpin DNA 5'-CGAATTCGTCTCCGAATTCG-3' (unknow... | 37729094 |
| Leishmania donovani | EC50 | = | 650.0 | nM | 6.19 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 intracellula... | 37729094 |
| Trypanosoma cruzi | EC50 | = | 1280.0 | nM | 5.89 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes CL-B5 expressing... | 37729094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37729094 | 10.1021/acs.jmedchem.3c00697 | ADMET | 10 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Unchecked | 7 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | No relevant target | 5 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Trypanosoma brucei | 2 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Trypanosoma cruzi | 2 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Leishmania donovani | 2 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | L929 | 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 | Salmon testes DNA | 1 |
Data from ChEMBL 36 via Core Engine