Compound Detail
CHEMBL5180750
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Basic Information
| ChEMBL ID | CHEMBL5180750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUYPFUNGEZREPN-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
2.09
ALogP
6
HBA
1
HBD
78.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase CHEMBL1780 | IC50 | 6.45 | 6.45 | 356.0 | 1 |
| Squalene epoxidase ERG1 CHEMBL1897 | IC50 | 6.08 | 6.08 | 823.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase | IC50 | = | 356.0 | nM | 6.45 | Inhibition of CYP51 in Candida albicans ATCC SC5314 incubated for 30 mins using ... | 34731761 |
| Squalene epoxidase ERG1 | IC50 | = | 823.0 | nM | 6.08 | Inhibition of SE in Candida albicans ATCC SC5314 incubated for 30 mins using squ... | 34731761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34731761 | 10.1016/j.ejmech.2021.113950 | Candida albicans | 16 |
| 34731761 | 10.1016/j.ejmech.2021.113950 | ADMET | 9 |
| 34731761 | 10.1016/j.ejmech.2021.113950 | Mus musculus | 6 |
| 34731761 | 10.1016/j.ejmech.2021.113950 | Pichia kudriavzevii | 1 |
| 34731761 | 10.1016/j.ejmech.2021.113950 | Nakaseomyces glabratus | 1 |
| 34731761 | 10.1016/j.ejmech.2021.113950 | Candida tropicalis | 1 |
| 34731761 | 10.1016/j.ejmech.2021.113950 | Aspergillus fumigatus | 1 |
| 34731761 | 10.1016/j.ejmech.2021.113950 | Squalene epoxidase ERG1 | 1 |
| 34731761 | 10.1016/j.ejmech.2021.113950 | Lanosterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine