Compound Detail
CHEMBL1615247
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Basic Information
| ChEMBL ID | CHEMBL1615247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZCYKKWPKXABPU-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
223.2
MW (Da)
1.91
ALogP
2
HBA
2
HBD
70.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.16
IC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL5630 | Ki | 5.16 | 5.16 | 6900.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.1 | 5.1 | 7900.0 | 2 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL4091 | IC50 | 4.8 | 4.8 | 15900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | Ki | = | 6900.0 | nM | 5.16 | Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichi... | 21561155 |
| Unchecked | Ki | = | 7943.28 | nM | 5.1 | Inhibition of Escherichia coli recombinant DXR using DXP as substrate and MgCl2 ... | 21561155 |
| Unchecked | Ki | = | 7900.0 | nM | 5.1 | Inhibition of Escherichia coli recombinant DXR using DXP as substrate and MgCl2 ... | 21561155 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | IC50 | = | 15900.0 | nM | 4.8 | Inhibition of Escherichia coli DXR | 21379374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21561155 | 10.1021/jm200363d | Unchecked | 2 |
| 21379374 | 10.1021/ml100243r | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 1 |
| 21561155 | 10.1021/jm200363d | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 1 |
Data from ChEMBL 36 via Core Engine