Compound Detail
CHEMBL396608
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CCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL396608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKYBPVJYNAVBKD-YDXXYXLXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
671.8
MW (Da)
2.87
ALogP
11
HBA
8
HBD
220.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1,3-glucan synthase CHEMBL2037 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1,3-glucan synthase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of Candida albicans 1,3 beta-D-glucan synthase | 20813534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17761420 | 10.1016/j.bmc.2007.07.038 | Candida albicans | 1 |
| 17761420 | 10.1016/j.bmc.2007.07.038 | Cryptococcus neoformans | 1 |
| 17761420 | 10.1016/j.bmc.2007.07.038 | Aspergillus fumigatus | 1 |
| 17761420 | 10.1016/j.bmc.2007.07.038 | Artemia | 1 |
| 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