Compound Detail
CHEMBL3546548
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Basic Information
| ChEMBL ID | CHEMBL3546548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNVRSNGORYIZSS-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
3.63
ALogP
5
HBA
1
HBD
93.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.92
EC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.92 | 6.885 | 120.0 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.92 | 6.7967 | 120.0 | 3 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 6.4 | 6.4 | 398.1 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 30.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 120.0 | nM | 6.92 | AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) | - |
| Trypanosoma brucei brucei | IC50 | = | 120.0 | nM | 6.92 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Trypanosoma brucei | IC50 | = | 140.0 | nM | 6.85 | AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) | - |
| Trypanosoma brucei brucei | IC50 | = | 140.0 | nM | 6.85 | Antitrypanosomal activity against Trypanosoma brucei brucei by pathogen box scre... | 30647879 |
| Trypanosoma brucei brucei | IC50 | = | 240.0 | nM | 6.62 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Trypanosoma cruzi | EC50 | = | 398.11 | nM | 6.4 | Antitrypanosomal activity against intracellularTrypanosoma cruzi amastigote | 35594652 |
| Trypanosoma cruzi | IC50 | = | 1200.0 | nM | 5.92 | AntiTrypanosoma cruzi activity IC50 (uM) | - |
| Leishmania infantum | IC50 | = | 32000.0 | nM | 4.5 | AntiLeishmania activity L. infantum (macrophages) IC50 (uM) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30647879 | 10.1039/C8MD00319J | Trypanosoma brucei brucei | 4 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma brucei | 2 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| 35594652 | 10.1016/j.ejmech.2022.114421 | No relevant target | 1 |
| 35594652 | 10.1016/j.ejmech.2022.114421 | ADMET | 1 |
| 35594652 | 10.1016/j.ejmech.2022.114421 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513149 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513149 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513149 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL3832761 | MRC5 | 1 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| 30647879 | 10.1039/C8MD00319J | HeLa | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3832761 | Leishmania infantum | 1 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3832761 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine