Compound Detail
CHEMBL1254920
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CCCCCCCCOc1ccc(NC(=O)C(NC(=O)/C=C/c2ccc(O)c(O)c2)C(C)OC(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL1254920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUMSRFHRSFADQZ-CPNJWEJPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
6.18
ALogP
6
HBA
4
HBD
117.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1,3-glucan synthase CHEMBL2037 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1,3-glucan synthase | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of Candida albicans 1,3 beta-D-glucan synthase | 20813534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20813534 | 10.1016/j.bmc.2010.08.022 | Beta-1,3-glucan synthase | 1 |
| 20813534 | 10.1016/j.bmc.2010.08.022 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine