Compound Detail
CHEMBL1269459
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Basic Information
| ChEMBL ID | CHEMBL1269459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYULQBSQDOYPJQ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
2.29
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate lyase CHEMBL5359 | IC50 | 4.23 | 4.23 | 58470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate lyase | IC50 | = | 58470.0 | nM | 4.23 | Inhibition of Candida albicans ATCC 10231 isocitrate lyase | 20888765 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36587551 | 10.1016/j.bmc.2022.117147 | Alpha-synuclein | 2 |
| 20888765 | 10.1016/j.bmcl.2010.09.015 | Isocitrate lyase | 1 |
| 20888765 | 10.1016/j.bmcl.2010.09.015 | Staphylococcus aureus | 1 |
| 20888765 | 10.1016/j.bmcl.2010.09.015 | Bacillus subtilis | 1 |
| 20888765 | 10.1016/j.bmcl.2010.09.015 | Micrococcus luteus | 1 |
| 20888765 | 10.1016/j.bmcl.2010.09.015 | Proteus vulgaris | 1 |
| 20888765 | 10.1016/j.bmcl.2010.09.015 | Salmonella typhimurium | 1 |
| 20888765 | 10.1016/j.bmcl.2010.09.015 | Candida albicans | 1 |
| 20888765 | 10.1016/j.bmcl.2010.09.015 | Aspergillus fumigatus | 1 |
| 20888765 | 10.1016/j.bmcl.2010.09.015 | Trichophyton rubrum | 1 |
| 20888765 | 10.1016/j.bmcl.2010.09.015 | Trichophyton mentagrophytes | 1 |
| 32711292 | 10.1016/j.ejmech.2020.112530 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine