Compound Detail
CHEMBL5088292
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Basic Information
| ChEMBL ID | CHEMBL5088292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHECMRUBZFXERM-BUHFOSPRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
4.00
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase CHEMBL1780 | IC50 | 6.68 | 6.68 | 209.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase | IC50 | = | 209.0 | nM | 6.68 | Inhibition of CYP51 in Candida albicans ATCC SC5314 measured after 30 mins by HP... | 34772530 |
| Unchecked | IC50 | = | 930.0 | nM | 6.03 | Inhibition of SE in Candida albicans ATCC SC5314 measured after 30 mins by HPLC ... | 34772530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34772530 | 10.1016/j.ejmech.2021.113972 | Candida albicans | 16 |
| 34772530 | 10.1016/j.ejmech.2021.113972 | ADMET | 8 |
| 34772530 | 10.1016/j.ejmech.2021.113972 | Unchecked | 6 |
| 34772530 | 10.1016/j.ejmech.2021.113972 | Nakaseomyces glabratus | 1 |
| 34772530 | 10.1016/j.ejmech.2021.113972 | Pichia kudriavzevii | 1 |
| 34772530 | 10.1016/j.ejmech.2021.113972 | Candida tropicalis | 1 |
| 34772530 | 10.1016/j.ejmech.2021.113972 | Aspergillus fumigatus | 1 |
| 34772530 | 10.1016/j.ejmech.2021.113972 | Lanosterol 14-alpha demethylase | 1 |
| 34772530 | 10.1016/j.ejmech.2021.113972 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine