Compound Detail
CHEMBL5209103
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C[N+](C)(C)CC(c1c[nH]c2cc(Br)ccc12)c1c(O)c(O)c2c3c(nccc13)C=CN2
Basic Information
| ChEMBL ID | CHEMBL5209103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEYPOVFNBREYAZ-UHFFFAOYSA-O |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
480.4
MW (Da)
5.12
ALogP
4
HBA
4
HBD
81.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cryptococcus neoformans CHEMBL365 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Candida albicans CHEMBL366 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Trichophyton mentagrophytes CHEMBL613162 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Bacillus subtilis CHEMBL359 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Micrococcus luteus CHEMBL614421 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Candida albicans | IC50 | = | 500.0 | nM | 6.3 | Antifungal activity against Candida albicans assessed as fungal growth inhibitio... | 33153766 |
| Cryptococcus neoformans | IC50 | = | 500.0 | nM | 6.3 | Antifungal activity against Cryptococcus neoformans assessed as fungal growth in... | 33153766 |
| Trichophyton mentagrophytes | IC50 | = | 500.0 | nM | 6.3 | Antifungal activity against Trichophyton mentagrophytes assessed as fungal growt... | 33153766 |
| Staphylococcus aureus | IC50 | = | 4200.0 | nM | 5.38 | Antibacterial activity against Staphylococcus aureus assessed as bacterial growt... | 33153766 |
| Bacillus subtilis | IC50 | = | 4200.0 | nM | 5.38 | Antibacterial activity against Bacillus subtilis assessed as bacterial growth in... | 33153766 |
| Micrococcus luteus | IC50 | = | 4200.0 | nM | 5.38 | Antibacterial activity against Micrococcus luteus assessed as bacterial growth i... | 33153766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33153766 | 10.1016/j.ejmech.2020.112945 | Candida albicans | 1 |
| 33153766 | 10.1016/j.ejmech.2020.112945 | Cryptococcus neoformans | 1 |
| 33153766 | 10.1016/j.ejmech.2020.112945 | Trichophyton mentagrophytes | 1 |
| 33153766 | 10.1016/j.ejmech.2020.112945 | Staphylococcus aureus | 1 |
| 33153766 | 10.1016/j.ejmech.2020.112945 | Bacillus subtilis | 1 |
| 33153766 | 10.1016/j.ejmech.2020.112945 | Micrococcus luteus | 1 |
Data from ChEMBL 36 via Core Engine