Compound Detail
CHEMBL468860
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Clc1ccc2c(NCCCN(CCC34CC5CC(CC(C5)C3)C4)CCC34CC5CC(CC(C5)C3)C4)ccnc2c1
Basic Information
| ChEMBL ID | CHEMBL468860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXJSRIBUZHVWKH-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
560.3
MW (Da)
9.21
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.28 | 7.1067 | 52.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 52.22 | nM | 7.28 | Antimalarial activity against chloroquine,mefloquine-sensitive Plasmodium falcip... | 18637666 |
| Plasmodium falciparum | IC50 | = | 83.21 | nM | 7.08 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 | 18637666 |
| Plasmodium falciparum | IC50 | = | 109.43 | nM | 6.96 | Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 | 18637666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18637666 | 10.1021/jm800737y | Plasmodium falciparum | 6 |
| 18637666 | 10.1021/jm800737y | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine