Compound Detail
CHEMBL2171461
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Basic Information
| ChEMBL ID | CHEMBL2171461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAUPSHKTJBGBLG-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
4.96
ALogP
5
HBA
0
HBD
64.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.38 | 5.085 | 4120.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.36 | 5.36 | 4390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect c... | 22963052 |
| Trypanosoma brucei brucei | IC50 | = | 2500.0 | nM | 5.6 | Antitrypanosomal activity against trypomastigotes of Trypanosoma brucei brucei S... | 22963052 |
| Trypanosoma brucei | IC50 | = | 4120.0 | nM | 5.38 | AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) | - |
| Trypanosoma cruzi | IC50 | = | 4390.0 | nM | 5.36 | AntiTrypanosoma cruzi activity IC50 (uM) | - |
| Trypanosoma brucei | IC50 | = | 16240.0 | nM | 4.79 | AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Trypanosoma brucei | 2 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 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/CHEMBL4513149 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| 22963052 | 10.1021/jm301059b | MRC5 | 1 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 1 |
| - | 10.6019/CHEMBL3832761 | Leishmania infantum | 1 |
| - | 10.6019/CHEMBL3832761 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3832761 | NON-PROTEIN TARGET | 1 |
| - | 10.6019/CHEMBL3832761 | MRC5 | 1 |
| 22963052 | 10.1021/jm301059b | Class 1 phosphodiesterase PDEB1 | 1 |
| 22963052 | 10.1021/jm301059b | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine