Compound Detail
CHEMBL5277475
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Basic Information
| ChEMBL ID | CHEMBL5277475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTBVCMZNJBUSFU-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
392.3
MW (Da)
3.71
ALogP
4
HBA
1
HBD
31.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Candida albicans CHEMBL366 | IC50 | 7.16 | 6.085 | 70.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.01 | 4.6733 | 9700.0 | 3 |
| Saccharomyces cerevisiae CHEMBL361 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
| Plasma membrane ATPase 1 CHEMBL5291521 | IC50 | 4.28 | 4.28 | 52700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Candida albicans | IC50 | = | 70.0 | nM | 7.16 | Antifungal activity against Candida albicans assessed as reduction in intracellu... | 28893470 |
| Candida albicans | IC50 | = | 9700.0 | nM | 5.01 | Antifungal activity against Candida albicans assessed as inhibition of extracell... | 28893470 |
| Unchecked | IC50 | = | 9700.0 | nM | 5.01 | Inhibition of mammalia NA+/K+ ATPase assessed as ATP hydrolysis incubated for 30... | 28893470 |
| Saccharomyces cerevisiae | IC50 | = | 11100.0 | nM | 4.96 | Antifungal activity against Saccharomyces cerevisiae assessed as inhibition of e... | 28893470 |
| Unchecked | IC50 | = | 26400.0 | nM | 4.58 | Inhibition of Candida albicans H+ ATPase assessed as ATP hydrolysis incubated fo... | 28893470 |
| Unchecked | IC50 | = | 36800.0 | nM | 4.43 | Inhibition of mammalia H+ ATPase assessed as ATP hydrolysis incubated for 30 min... | 28893470 |
| Plasma membrane ATPase 1 | IC50 | = | 52700.0 | nM | 4.28 | 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 | No relevant target | 1 |
| 28893470 | 10.1016/j.bmcl.2017.08.067 | Plasma membrane ATPase 1 | 1 |
Data from ChEMBL 36 via Core Engine