Compound Detail
CHEMBL431084
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O=S(=O)(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL431084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEBWZPZBOOBUDH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
638.1
MW (Da)
5.71
ALogP
6
HBA
2
HBD
77.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.99 | 7.99 | 10.2 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 10.2 | nM | 7.99 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 | 12182868 |
| MRC5 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity tests were performed on a human diploid embryonic lung cell line (M... | 12182868 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12182868 | 10.1016/s0960-894x(02)00475-4 | Plasmodium falciparum | 2 |
| 12182868 | 10.1016/s0960-894x(02)00475-4 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine