Compound Detail
CHEMBL4070451
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N/C(CC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12)=N\N=C\c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL4070451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZDKBYFTOHKCBJ-RVDKCFQWSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
522.3
MW (Da)
7.27
ALogP
3
HBA
2
HBD
71.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.74 | 8.0725 | 1.8 | 4 |
| Plasmodium berghei CHEMBL612653 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.36 | 4.36 | 43800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.8 | nM | 8.74 | Antispasmodial activity against chloroquine-sensitive asexual blood stages of Pl... | 28653845 |
| Plasmodium falciparum | IC50 | = | 2.5 | nM | 8.6 | Antispasmodial activity against multidrug-resistant asexual blood stages of Plas... | 28653845 |
| Plasmodium falciparum | IC50 | = | 31.0 | nM | 7.51 | Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... | 28653845 |
| Plasmodium falciparum | IC50 | = | 36.0 | nM | 7.44 | Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... | 28653845 |
| Plasmodium berghei | IC50 | = | 13000.0 | nM | 4.89 | Gametocytocidal activity against GFP-fused Plasmodium berghei liver stage gameto... | 28653845 |
| HepG2 | IC50 | = | 43800.0 | nM | 4.36 | Cytotoxicity against human HepG2 cells by CellTiterGlo assay | 28653845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28653845 | 10.1021/acs.jmedchem.7b00140 | Plasmodium berghei | 14 |
| 28653845 | 10.1021/acs.jmedchem.7b00140 | Plasmodium falciparum | 6 |
| 28653845 | 10.1021/acs.jmedchem.7b00140 | HepG2 | 1 |
| 28653845 | 10.1021/acs.jmedchem.7b00140 | Unchecked | 1 |
| 28653845 | 10.1021/acs.jmedchem.7b00140 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine