Compound Detail
CHEMBL4592986
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Basic Information
| ChEMBL ID | CHEMBL4592986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVEBSJDQWSFUER-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
351.3
MW (Da)
1.46
ALogP
6
HBA
3
HBD
116.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic CHEMBL4295619 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL3421521 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.8 | 6.775 | 160.0 | 2 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL5630 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia co... | 31382119 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of recombinant Escherichia coli IspC expressed in Escherichia coli M1... | 31382119 |
| Plasmodium falciparum | IC50 | = | 160.0 | nM | 6.8 | Antimalarial activity against asexual blood stages of Plasmodium falciparum 3D7 ... | 31382119 |
| Plasmodium falciparum | IC50 | = | 180.0 | nM | 6.75 | Antimalarial activity against asexual blood stages of Plasmodium falciparum Dd2 ... | 31382119 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of recombinant Mycobacterium tuberculosis IspC expressed in Escherich... | 31382119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31382119 | 10.1016/j.ejmech.2019.07.058 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 2 |
| 31382119 | 10.1016/j.ejmech.2019.07.058 | Plasmodium falciparum | 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 |
| 31382119 | 10.1016/j.ejmech.2019.07.058 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | 1 |
| 31382119 | 10.1016/j.ejmech.2019.07.058 | HeLa | 1 |
| 31382119 | 10.1016/j.ejmech.2019.07.058 | Unchecked | 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