Compound Detail
CHEMBL188061
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Basic Information
| ChEMBL ID | CHEMBL188061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRVVGOBMRRGKCK-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
312.3
MW (Da)
3.57
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 870.0 | nM | 6.06 | Antitrypanosomal activity against Trypanosoma brucei brucei | 16562837 |
| Trypanosoma cruzi | IC50 | = | 7000.0 | nM | 5.16 | Antitrypanosomal activity against Trypanosoma cruzi in mouse peritoneal macropha... | 16562837 |
| Plasmodium falciparum | IC50 | = | 10000.0 | nM | 5.0 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum Ghan... | 16562837 |
| Leishmania infantum | IC50 | = | 27000.0 | nM | 4.57 | Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 amastigotes ... | 16562837 |
| Amine oxidase [flavin-containing] A | IC50 | = | 40000.0 | nM | 4.4 | Concentration required to inhibit monoamine oxidase activity by 50% | 15482934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15482934 | 10.1016/j.bmcl.2004.08.066 | Amine oxidase [flavin-containing] A | 1 |
| 16562837 | 10.1021/np050406v | Trypanosoma brucei brucei | 1 |
| 16562837 | 10.1021/np050406v | Trypanosoma cruzi | 1 |
| 16562837 | 10.1021/np050406v | Leishmania infantum | 1 |
| 16562837 | 10.1021/np050406v | Plasmodium falciparum | 1 |
| 16562837 | 10.1021/np050406v | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine