Compound Detail
CHEMBL1098239
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Basic Information
| ChEMBL ID | CHEMBL1098239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPOCACRLAHOHAW-ACCUITESSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
4.74
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chitin synthase 3 CHEMBL5597 | IC50 | 4.03 | 4.03 | 94189.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chitin synthase 3 | IC50 | = | 94188.96 | nM | 4.03 | Inhibition of Saccharomyces cerevisiae chitin synthase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00456C | Nuclear factor erythroid 2-related factor 2 | 3 |
| 20061067 | 10.1016/j.ejmech.2009.12.017 | Rattus norvegicus | 1 |
| - | 10.1007/s00044-012-0177-9 | Chitin synthase 3 | 1 |
| - | 10.1039/C6MD00456C | MCF7 | 1 |
| - | 10.1039/C6MD00456C | HK-2 | 1 |
| - | 10.1039/C6MD00456C | Salmonella typhimurium | 1 |
| 37549850 | 10.1016/j.bmcl.2023.129435 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine