Compound Detail
CHEMBL522350
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Cc1c(CNC[C@@H]2CCCN3CCCC[C@H]23)cc(-c2ccccc2)n1Nc1ccnc2cc(Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL522350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXXMYXNMLBKOAF-QABMSTFYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
514.1
MW (Da)
6.89
ALogP
5
HBA
2
HBD
45.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.44 | 6.865 | 36.5 | 2 |
| K562 CHEMBL385 | IC50 | 5.77 | 5.77 | 1683.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.13 | 5.0 | 7441.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 36.5 | nM | 7.44 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 as... | 18562202 |
| Plasmodium falciparum | IC50 | = | 515.0 | nM | 6.29 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 as ... | 18562202 |
| K562 | IC50 | = | 1683.0 | nM | 5.77 | Cytotoxicity against human K562 cells by MTT assay | 18562202 |
| ADMET | IC50 | = | 7441.0 | nM | 5.13 | Cytotoxicity against mouse WEHI13 cells by MTT assay | 18562202 |
| ADMET | IC50 | = | 13451.0 | nM | 4.87 | Cytotoxicity against HMEC1 cells by MTT assay | 18562202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18562202 | 10.1016/j.bmc.2008.05.068 | Plasmodium falciparum | 4 |
| 18562202 | 10.1016/j.bmc.2008.05.068 | ADMET | 2 |
| 18562202 | 10.1016/j.bmc.2008.05.068 | Unchecked | 1 |
| 18562202 | 10.1016/j.bmc.2008.05.068 | K562 | 1 |
Data from ChEMBL 36 via Core Engine