Compound Detail
CHEMBL5407096
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COc1ccc(NC(=O)C(c2ccc(C)cc2)N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5407096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJJXINURNLRZRD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
5.39
ALogP
7
HBA
1
HBD
70.6
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Erythrocyte CHEMBL4296518 | IC50 | 10.26 | 10.26 | 0.1 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.57 | 6.365 | 268.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Erythrocyte | IC50 | = | 0.055 | nM | 10.26 | Hemolytic activity in human erythrocyte assessed as hemolysis incubated for 3 hr... | 36621136 |
| Plasmodium falciparum | IC50 | = | 268.0 | nM | 6.57 | Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 inf... | 36621136 |
| Plasmodium falciparum | IC50 | = | 692.0 | nM | 6.16 | Antimalarial activity against chloroquine sensitive Plasmodium falciparum 3D7 in... | 36621136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36621136 | 10.1016/j.ejmech.2022.115055 | Plasmodium falciparum | 3 |
| 36621136 | 10.1016/j.ejmech.2022.115055 | Erythrocyte | 3 |
Data from ChEMBL 36 via Core Engine