Compound Detail
CHEMBL1161784
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Basic Information
| ChEMBL ID | CHEMBL1161784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKXSFRVADDCWTF-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
183.1
MW (Da)
-0.55
ALogP
3
HBA
4
HBD
106.9
PSA (Ų)
0.27
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL4091 | IC50 | 6.77 | 6.68 | 170.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL2010623 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 170.0 | nM | 6.77 | Inhibition of Escherichia coli His6-tagged DXR preincubated for 2 mins in presen... | 27955925 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of Escherichia coli DXR assessed as inhibition constant pre-incubated... | 33303239 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | IC50 | = | 257.04 | nM | 6.59 | Inhibitory concentration against DOXP reductoisomerase | 15887963 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | IC50 | = | 1480.0 | nM | 5.83 | Inhibition of Mycobacterium smegmatis DSM 43756 ATCC 19420 N-terminal his-tagged... | 22405649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27955925 | 10.1016/j.bmc.2016.11.040 | Escherichia coli | 2 |
| 15887963 | 10.1021/jm0491501 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 1 |
| 22405649 | 10.1016/j.ejmech.2012.02.031 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 1 |
| 22405649 | 10.1016/j.ejmech.2012.02.031 | Mycolicibacterium smegmatis | 1 |
| 27955925 | 10.1016/j.bmc.2016.11.040 | Unchecked | 1 |
| 27955925 | 10.1016/j.bmc.2016.11.040 | Mycolicibacterium smegmatis | 1 |
| 33303239 | 10.1016/j.ejmech.2020.113055 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 1 |
Data from ChEMBL 36 via Core Engine