Compound Detail
CHEMBL1830119
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Basic Information
| ChEMBL ID | CHEMBL1830119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKTXVNQTYFYHAO-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
342.1
MW (Da)
2.84
ALogP
3
HBA
3
HBD
98.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.55 | 7.595 | 2.8 | 4 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL5630 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.8 | nM | 8.55 | Inhibition of Plasmodium falciparum IspC expressed in recombinant Escherichia co... | 24032981 |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibition of Plasmodium falciparum IspC | 21866890 |
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | Inhibition of Escherichia coli IspC | 21866890 |
| Unchecked | IC50 | = | 208.0 | nM | 6.68 | Inhibition of Escherichia coli IspC by photometric assay | 24032981 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | IC50 | = | 280.0 | nM | 6.55 | Inhibition of Mycobacterium tuberculosis IspC by photometric assay | 24032981 |
| Plasmodium falciparum | IC50 | = | 410.0 | nM | 6.39 | Antimicrobial activity against chloroquine-resistant Plasmodium falciparum K1 in... | 21866890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21866890 | 10.1021/jm200694q | Unchecked | 3 |
| 24032981 | 10.1021/jm4012559 | Plasmodium falciparum | 2 |
| 24032981 | 10.1021/jm4012559 | Unchecked | 2 |
| 21866890 | 10.1021/jm200694q | Plasmodium falciparum | 1 |
| 21866890 | 10.1021/jm200694q | MRC5 | 1 |
| 24032981 | 10.1021/jm4012559 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 1 |
Data from ChEMBL 36 via Core Engine