Compound Detail
CHEMBL244121
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COc1ccc(C(=O)Nc2ccc3cc4ccc(NC(=O)c5ccc(OC)c(OC)c5)cc4nc3c2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL244121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAAYLCLQGJOYLU-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
5.93
ALogP
7
HBA
2
HBD
108.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 6.1 | 5.445 | 800.0 | 2 |
| THP-1 CHEMBL614245 | IC50 | 4.57 | 4.57 | 26800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 800.0 | nM | 6.1 | Antiamastigote activity against Leishmania infantum | 17418916 |
| Leishmania infantum | IC50 | = | 16100.0 | nM | 4.79 | Antipromastigote activity against Leishmania infantum | 17418916 |
| THP-1 | IC50 | = | 26800.0 | nM | 4.57 | Cytotoxicity against human THP1 cells | 17418916 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17418916 | 10.1016/j.ejmech.2007.02.010 | Leishmania infantum | 2 |
| 17418916 | 10.1016/j.ejmech.2007.02.010 | Unchecked | 2 |
| 17418916 | 10.1016/j.ejmech.2007.02.010 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine