Compound Detail
CHEMBL1236227
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Basic Information
| ChEMBL ID | CHEMBL1236227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYJLIJWOOPZDNB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
243.2
MW (Da)
-0.91
ALogP
5
HBA
4
HBD
127.5
PSA (Ų)
0.20
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-bisphosphate aldolase CHEMBL1287619 | Ki | 6.53 | 6.525 | 297.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-bisphosphate aldolase | Ki | = | 297.0 | nM | 6.53 | Inhibition of Candida albicans zinc dependent class 2 Fba | 20929256 |
| Fructose-bisphosphate aldolase | Ki | = | 300.0 | nM | 6.52 | Inhibition of Candida albicans zinc dependent class 2 Fba | 20929256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20929256 | 10.1021/jm1009814 | Fructose-bisphosphate aldolase | 4 |
| 20929256 | 10.1021/jm1009814 | Unchecked | 4 |
| 20929256 | 10.1021/jm1009814 | Fructose-bisphosphate aldolase A | 1 |
| 20929256 | 10.1021/jm1009814 | Fructose-bisphosphate aldolase class II | 1 |
Data from ChEMBL 36 via Core Engine