Compound Detail
CHEMBL5555392
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CC(=O)N1CCN(c2ccc(NCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5555392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVJYAAPLKJZDML-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
4.24
ALogP
7
HBA
1
HBD
71.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase CHEMBL1780 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase | IC50 | = | 43.0 | nM | 7.37 | Inhibition of Candida albicans ATCC SC5314 CYP51 using lanosterol as substrate i... | 37480712 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of 5-LOX (unknown origin) | 37480712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37480712 | 10.1016/j.ejmech.2023.115658 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 37480712 | 10.1016/j.ejmech.2023.115658 | Lanosterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine