Compound Detail
CHEMBL5396997
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COc1ccc(NC(=O)C(c2ccc(OC(F)(F)F)cc2)N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5396997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOPBSGKSTXONCY-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
5.98
ALogP
8
HBA
1
HBD
79.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 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 | 7.21 | 6.63 | 61.0 | 2 |
| A549 CHEMBL392 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.54 | 4.54 | 28700.0 | 1 |
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 | = | 61.0 | nM | 7.21 | Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 inf... | 36621136 |
| A549 | IC50 | = | 370.0 | nM | 6.43 | Cytotoxicity against human A549 cells incubated for 24 hrs by MTT assay | 36621136 |
| MDA-MB-231 | IC50 | = | 460.0 | nM | 6.34 | Cytotoxicity against human MDA-MB-231 cells incubated for 24 hrs by MTT assay | 36621136 |
| Plasmodium falciparum | IC50 | = | 888.0 | nM | 6.05 | Antimalarial activity against chloroquine sensitive Plasmodium falciparum 3D7 in... | 36621136 |
| Unchecked | IC50 | = | 28700.0 | nM | 4.54 | Cytotoxicity against human HPL1D cells incubated for 24 hrs by MTT assay | 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 | ADMET | 3 |
| 36621136 | 10.1016/j.ejmech.2022.115055 | Erythrocyte | 3 |
| 36621136 | 10.1016/j.ejmech.2022.115055 | MDA-MB-231 | 1 |
| 36621136 | 10.1016/j.ejmech.2022.115055 | A549 | 1 |
| 36621136 | 10.1016/j.ejmech.2022.115055 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine