Compound Detail
CHEMBL4089890
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CCN(CC)Cc1cc(/C=N/N=C(\N)CC(O)c2cc3ccccc3c3ccccc23)cc(CN(CC)CC)c1O
Basic Information
| ChEMBL ID | CHEMBL4089890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCXHEPXWHJFKMV-QLQYKETESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.8
MW (Da)
6.20
ALogP
6
HBA
3
HBD
97.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.82 | 8.65 | 1.5 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.5 | nM | 8.82 | Antispasmodial activity against chloroquine-sensitive asexual blood stages of Pl... | 28653845 |
| Plasmodium falciparum | IC50 | = | 3.3 | nM | 8.48 | Antispasmodial activity against multidrug-resistant asexual blood stages of Plas... | 28653845 |
| HepG2 | IC50 | = | 14300.0 | nM | 4.84 | Cytotoxicity against human HepG2 cells by CellTiterGlo assay | 28653845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28653845 | 10.1021/acs.jmedchem.7b00140 | Plasmodium berghei | 6 |
| 28653845 | 10.1021/acs.jmedchem.7b00140 | Plasmodium falciparum | 2 |
| 28653845 | 10.1021/acs.jmedchem.7b00140 | Mus musculus | 2 |
| 28653845 | 10.1021/acs.jmedchem.7b00140 | HepG2 | 1 |
| 28653845 | 10.1021/acs.jmedchem.7b00140 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine