Compound Detail
CHEMBL258208
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Basic Information
| ChEMBL ID | CHEMBL258208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOYYTQHMNDWRCW-KVTDHHQDSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
342.1
MW (Da)
-3.35
ALogP
8
HBA
8
HBD
214.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.14
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.14 | 6.2267 | 73.0 | 3 |
| Fructose-bisphosphate aldolase A CHEMBL4695 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Fructose-bisphosphate aldolase, glycosomal CHEMBL4916 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 73.0 | nM | 7.14 | Inhibition of Helicobacter pyroli recombinant Fba expressed in Escherichia coli ... | 18261903 |
| Unchecked | Ki | = | 400.0 | nM | 6.4 | Inhibition of yeast Fba | 18261903 |
| Unchecked | Ki | = | 7300.0 | nM | 5.14 | Inhibition of rabbit muscle Fba | 18261903 |
| Fructose-bisphosphate aldolase A | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of rabbit muscle FBA assessed as inhibition of FBP cleavage by spectr... | 24900268 |
| Fructose-bisphosphate aldolase, glycosomal | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate a... | 24900268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18261903 | 10.1016/j.bmcl.2008.01.076 | Unchecked | 6 |
| 24900268 | 10.1021/ml200129s | Fructose-bisphosphate aldolase, glycosomal | 1 |
| 24900268 | 10.1021/ml200129s | Fructose-bisphosphate aldolase A | 1 |
Data from ChEMBL 36 via Core Engine