Compound Detail
CHEMBL1236228
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Basic Information
| ChEMBL ID | CHEMBL1236228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZQWGEFAYHQQKX-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
323.1
MW (Da)
-0.80
ALogP
6
HBA
5
HBD
174.1
PSA (Ų)
0.16
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.49
Ki 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-bisphosphate aldolase CHEMBL1287619 | Ki | 8.52 | 8.505 | 3.0 | 2 |
| Fructose-bisphosphate aldolase CHEMBL1287620 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Fructose-bisphosphate aldolase CHEMBL1287619 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Fructose-bisphosphate aldolase class II CHEMBL1287621 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Fructose-bisphosphate aldolase CHEMBL1287618 | IC50 | 6.88 | 6.88 | 131.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-bisphosphate aldolase | Ki | = | 3.0 | nM | 8.52 | Inhibition of Candida albicans zinc dependent class 2 Fba | 20929256 |
| Fructose-bisphosphate aldolase | IC50 | = | 3.2 | nM | 8.49 | Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba | 20929256 |
| Fructose-bisphosphate aldolase | Ki | = | 3.25 | nM | 8.49 | Inhibition of Candida albicans zinc dependent class 2 Fba | 20929256 |
| Fructose-bisphosphate aldolase | IC50 | = | 4.8 | nM | 8.32 | Inhibition of Candida albicans zinc dependent class 2 Fba | 20929256 |
| Fructose-bisphosphate aldolase class II | IC50 | = | 36.0 | nM | 7.44 | Inhibition of Yersinia pestis zinc dependent class 2 Fba expressed in Escherichi... | 20929256 |
| Fructose-bisphosphate aldolase | IC50 | = | 131.0 | nM | 6.88 | Inhibition of Helicobacter pylori recombinant zinc dependent class 2 Fba express... | 20929256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20929256 | 10.1021/jm1009814 | Fructose-bisphosphate aldolase | 8 |
| 20929256 | 10.1021/jm1009814 | Unchecked | 4 |
| 20929256 | 10.1021/jm1009814 | Fructose-bisphosphate aldolase A | 2 |
| 20929256 | 10.1021/jm1009814 | Fructose-bisphosphate aldolase class II | 2 |
Data from ChEMBL 36 via Core Engine