Compound Detail
CHEMBL2017788
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O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)OCCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2017788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZMYEEYVCDTZDF-KBUPBQIOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.3
MW (Da)
-0.69
ALogP
8
HBA
7
HBD
203.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-bisphosphate aldolase A CHEMBL4695 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Fructose-bisphosphate aldolase, glycosomal CHEMBL4916 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-bisphosphate aldolase A | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of rabbit muscle FBA assessed as inhibition of FBP cleavage by spectr... | 24900268 |
| Fructose-bisphosphate aldolase, glycosomal | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate a... | 24900268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900268 | 10.1021/ml200129s | Fructose-bisphosphate aldolase, glycosomal | 2 |
| 24900268 | 10.1021/ml200129s | Fructose-bisphosphate aldolase A | 1 |
Data from ChEMBL 36 via Core Engine