Compound Detail
CHEMBL127588
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Basic Information
| ChEMBL ID | CHEMBL127588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGHAOPFGBZKCBZ-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
296.1
MW (Da)
0.54
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.64 | 5.62 | 2300.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.64 | 4.62 | 23000.0 | 2 |
| Vacuolar-type proton translocating pyrophosphatase 1 CHEMBL4386 | IC50 | 4.6 | 4.6 | 25300.0 | 1 |
| HFF CHEMBL614071 | IC50 | 4.44 | 4.44 | 36420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... | 19053772 |
| Unchecked | IC50 | = | 2511.89 | nM | 5.6 | Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... | 19053772 |
| Plasmodium falciparum | IC50 | = | 23000.0 | nM | 4.64 | Growth inhibition of Plasmodium falciparum | 19053772 |
| Vacuolar-type proton translocating pyrophosphatase 1 | IC50 | = | 25300.0 | nM | 4.6 | Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex... | 16162013 |
| Plasmodium falciparum | IC50 | = | 25118.86 | nM | 4.6 | Growth inhibition of Plasmodium falciparum | 19053772 |
| HFF | IC50 | = | 36420.0 | nM | 4.44 | In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... | 15857119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17149863 | 10.1021/jm060492b | Escherichia coli | 3 |
| 14711309 | 10.1021/jm0303709 | Unchecked | 2 |
| 16162013 | 10.1021/jm058220g | Vacuolar-type proton translocating pyrophosphatase 1 | 2 |
| 19053772 | 10.1021/jm8009074 | Unchecked | 2 |
| 19053772 | 10.1021/jm8009074 | Plasmodium falciparum | 2 |
| 15857119 | 10.1021/jm040132t | HFF | 1 |
| 16162013 | 10.1021/jm058220g | KB | 1 |
Data from ChEMBL 36 via Core Engine