Compound Detail
CHEMBL3309763
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Basic Information
| ChEMBL ID | CHEMBL3309763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCWLWNNESIGNST-WTKPLQERSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
0.80
ALogP
7
HBA
4
HBD
110.1
PSA (Ų)
0.21
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Malate dehydrogenase CHEMBL4255 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL4091 | IC50 | 5.42 | 5.315 | 3800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Malate dehydrogenase | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initia... | 24890653 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before re... | 24890653 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before re... | 24890653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24890653 | 10.1016/j.bmc.2014.05.004 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 5 |
| 24890653 | 10.1016/j.bmc.2014.05.004 | Malate dehydrogenase | 2 |
| 24890653 | 10.1016/j.bmc.2014.05.004 | Escherichia coli | 2 |
| 24890653 | 10.1016/j.bmc.2014.05.004 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine