Compound Detail
CHEMBL2431010
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Basic Information
| ChEMBL ID | CHEMBL2431010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZELONIJQXNWSP-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
305.3
MW (Da)
1.75
ALogP
4
HBA
3
HBD
98.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.75 | 7.615 | 18.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.02 | 6.99 | 95.0 | 2 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL5630 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 18.0 | nM | 7.75 | Inhibition of Plasmodium falciparum IspC expressed in recombinant Escherichia co... | 24032981 |
| Unchecked | IC50 | = | 33.0 | nM | 7.48 | Inhibition of Escherichia coli IspC by photometric assay | 24032981 |
| Plasmodium falciparum | IC50 | = | 95.0 | nM | 7.02 | Antimicrobial activity against chloroquine-resistant blood stage forms of Plasmo... | 24032981 |
| Plasmodium falciparum | IC50 | = | 111.0 | nM | 6.96 | Antimicrobial activity against chloroquine-sensitive blood stage forms of Plasmo... | 24032981 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of Mycobacterium tuberculosis IspC by photometric assay | 24032981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24032981 | 10.1021/jm4012559 | Plasmodium falciparum | 2 |
| 24032981 | 10.1021/jm4012559 | Unchecked | 2 |
| 31382119 | 10.1016/j.ejmech.2019.07.058 | Acinetobacter baumannii | 2 |
| 31382119 | 10.1016/j.ejmech.2019.07.058 | Escherichia coli | 2 |
| 31382119 | 10.1016/j.ejmech.2019.07.058 | Klebsiella pneumoniae | 2 |
| 24032981 | 10.1021/jm4012559 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 1 |
| 31382119 | 10.1016/j.ejmech.2019.07.058 | Pseudomonas aeruginosa | 1 |
| 31382119 | 10.1016/j.ejmech.2019.07.058 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine