Compound Detail
CHEMBL5412627
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COc1ccc2c3ccnc(C)c3n(CCNC(=O)OC/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5412627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTJNQICHVQLDLX-ONEGZZNKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
551.5
MW (Da)
6.98
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.19 | 5.885 | 650.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 5.14 | 5.14 | 7190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 650.0 | nM | 6.19 | Antimalarial activity against erythrocytic stage of chloroquine-sensitive Plasmo... | 37696205 |
| Plasmodium falciparum | IC50 | = | 2630.0 | nM | 5.58 | Antimalarial activity against erythrocytic stage of chloroquine-resistant Plasmo... | 37696205 |
| HepG2 | IC50 | = | 7190.0 | nM | 5.14 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 37696205 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37696205 | 10.1016/j.bmc.2023.117468 | Plasmodium falciparum | 2 |
| 37696205 | 10.1016/j.bmc.2023.117468 | Unchecked | 1 |
| 37696205 | 10.1016/j.bmc.2023.117468 | HepG2 | 1 |
| 37696205 | 10.1016/j.bmc.2023.117468 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine