Compound Detail
CHEMBL5287997
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Basic Information
| ChEMBL ID | CHEMBL5287997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQGPMHWBPBTWBJ-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
335.3
MW (Da)
5.44
ALogP
2
HBA
0
HBD
8.2
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Candida albicans CHEMBL366 | IC50 | 7.28 | 6.08 | 53.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.29 | 4.8533 | 5100.0 | 3 |
| Saccharomyces cerevisiae CHEMBL361 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
| Plasma membrane ATPase 1 CHEMBL5291521 | IC50 | 4.29 | 4.29 | 51800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Candida albicans | IC50 | = | 53.0 | nM | 7.28 | Antifungal activity against Candida albicans assessed as reduction in intracellu... | 28893470 |
| Unchecked | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of mammalia NA+/K+ ATPase assessed as ATP hydrolysis incubated for 30... | 28893470 |
| Candida albicans | IC50 | = | 13100.0 | nM | 4.88 | Antifungal activity against Candida albicans assessed as inhibition of extracell... | 28893470 |
| Saccharomyces cerevisiae | IC50 | = | 16200.0 | nM | 4.79 | Antifungal activity against Saccharomyces cerevisiae assessed as inhibition of e... | 28893470 |
| Unchecked | IC50 | = | 17500.0 | nM | 4.76 | Inhibition of mammalia H+ ATPase assessed as ATP hydrolysis incubated for 30 min... | 28893470 |
| Unchecked | IC50 | = | 31100.0 | nM | 4.51 | Inhibition of Candida albicans H+ ATPase assessed as ATP hydrolysis incubated fo... | 28893470 |
| Plasma membrane ATPase 1 | IC50 | = | 51800.0 | nM | 4.29 | Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hy... | 28893470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28893470 | 10.1016/j.bmcl.2017.08.067 | Candida albicans | 4 |
| 28893470 | 10.1016/j.bmcl.2017.08.067 | Nakaseomyces glabratus | 4 |
| 28893470 | 10.1016/j.bmcl.2017.08.067 | Saccharomyces cerevisiae | 3 |
| 28893470 | 10.1016/j.bmcl.2017.08.067 | Unchecked | 3 |
| 28893470 | 10.1016/j.bmcl.2017.08.067 | Pichia kudriavzevii | 2 |
| 28893470 | 10.1016/j.bmcl.2017.08.067 | Escherichia coli | 1 |
| 28893470 | 10.1016/j.bmcl.2017.08.067 | Aspergillus fumigatus | 1 |
| 28893470 | 10.1016/j.bmcl.2017.08.067 | Aspergillus flavus | 1 |
| 28893470 | 10.1016/j.bmcl.2017.08.067 | Staphylococcus aureus | 1 |
| 28893470 | 10.1016/j.bmcl.2017.08.067 | Plasma membrane ATPase 1 | 1 |
Data from ChEMBL 36 via Core Engine