Compound Detail
CHEMBL4105332
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CCN(CC)Cc1cc(/C=N/N=C(\N)CC(O)c2cc3c(F)cc(F)cc3c3cc(C(F)(F)F)ccc23)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4105332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDAMEVDBYIWDRS-NOPDUFPGSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
572.6
MW (Da)
6.65
ALogP
5
HBA
3
HBD
94.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.41 | 7.56 | 3.9 | 4 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Plasmodium berghei CHEMBL612653 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3.9 | nM | 8.41 | Antispasmodial activity against chloroquine-sensitive asexual blood stages of Pl... | 28653845 |
| Plasmodium falciparum | IC50 | = | 6.1 | nM | 8.21 | Antispasmodial activity against multidrug-resistant asexual blood stages of Plas... | 28653845 |
| Plasmodium falciparum | IC50 | = | 110.0 | nM | 6.96 | Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... | 28653845 |
| Plasmodium falciparum | IC50 | = | 218.0 | nM | 6.66 | Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... | 28653845 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of human ERG by fluorescence polarization assay | 28653845 |
| Plasmodium berghei | IC50 | = | 5200.0 | nM | 5.28 | Gametocytocidal activity against GFP-fused Plasmodium berghei liver stage gameto... | 28653845 |
| HepG2 | IC50 | = | 13400.0 | nM | 4.87 | 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 |
| 28653845 | 10.1021/acs.jmedchem.7b00140 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine