Compound Detail
CHEMBL30020
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O=C(CN1CCCCC1)Nc1cc(COC(=O)CCCCN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
Basic Information
| ChEMBL ID | CHEMBL30020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUWDLZRLAJISLR-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
592.2
MW (Da)
6.76
ALogP
7
HBA
2
HBD
86.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.81 | 7.775 | 15.5 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 15.5 | nM | 7.81 | Inhibitory activity against chloroquine-resistant Plasmodium falciparum FcB1R | 11495593 |
| Plasmodium falciparum | IC50 | = | 15.5 | nM | 7.81 | Antimalarial activity after 24 hrs against chloroquine-resistant Plasmodium falc... | 18226428 |
| Plasmodium falciparum | IC50 | = | 17.3 | nM | 7.76 | Inhibitory activity against chloroquine-resistant Plasmodium falciparum THAI | 11495593 |
| Plasmodium falciparum | IC50 | = | 19.1 | nM | 7.72 | Inhibitory activity against chloroquine-resistant Plasmodium falciparum K1 | 11495593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11495593 | 10.1021/jm010842o | Plasmodium falciparum | 3 |
| 11495593 | 10.1021/jm010842o | MRC5 | 3 |
| 11495593 | 10.1021/jm010842o | ADMET | 3 |
| 11495593 | 10.1021/jm010842o | Mus musculus | 2 |
| 18226428 | 10.1016/j.ejmech.2007.11.003 | Plasmodium falciparum | 1 |
| 18226428 | 10.1016/j.ejmech.2007.11.003 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine