Compound Detail
CHEMBL4539535
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Basic Information
| ChEMBL ID | CHEMBL4539535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJNQLDGSWUPVIP-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
256.2
MW (Da)
1.60
ALogP
5
HBA
1
HBD
93.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.7 | 6.68 | 199.5 | 2 |
| Giardia intestinalis CHEMBL612652 | IC50 | 5.0 | 5.0 | 10000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 88300.0 | ng.hr.mL-1 | Mus musculus |
| CL | 3.38 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 50737.65 | nM | Mus musculus |
| F | 87.0 | % | Mus musculus |
| T1/2 | 3.2 | hr | Mus musculus |
| T1/2 | 1.2 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 199.53 | nM | 6.7 | Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... | 30468386 |
| Trypanosoma brucei brucei | IC50 | = | 220.0 | nM | 6.66 | Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... | 30468386 |
| Giardia intestinalis | IC50 | = | 10000.0 | nM | 5.0 | Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... | 30468386 |
| Giardia intestinalis | IC50 | = | 10000.0 | nM | 5.0 | Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... | 30468386 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36111399 | 10.1021/acs.jmedchem.2c00972 | ADMET | 14 |
| 36111399 | 10.1021/acs.jmedchem.2c00972 | Mycobacterium tuberculosis | 3 |
| 36111399 | 10.1021/acs.jmedchem.2c00972 | Unchecked | 3 |
| 30468386 | 10.1021/acs.jmedchem.8b01578 | Giardia intestinalis | 2 |
| 30468386 | 10.1021/acs.jmedchem.8b01578 | Entamoeba histolytica | 2 |
| 30468386 | 10.1021/acs.jmedchem.8b01578 | Mycobacterium tuberculosis | 2 |
| 30468386 | 10.1021/acs.jmedchem.8b01578 | Trypanosoma brucei brucei | 2 |
| 30468386 | 10.1021/acs.jmedchem.8b01578 | No relevant target | 2 |
| 36111399 | 10.1021/acs.jmedchem.2c00972 | No relevant target | 1 |
| 36111399 | 10.1021/acs.jmedchem.2c00972 | Mycobacterium avium | 1 |
| 36111399 | 10.1021/acs.jmedchem.2c00972 | Mycolicibacterium smegmatis | 1 |
Data from ChEMBL 36 via Core Engine