Compound Detail
CHEMBL86727
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Cc1c(C)c(C)c(S(=O)(=O)NCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)c(C)c1C
Basic Information
| ChEMBL ID | CHEMBL86727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUSCFVWMOICBNY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
572.2
MW (Da)
5.22
ALogP
6
HBA
2
HBD
77.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
EC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.77 | 7.77 | 16.9 | 2 |
| ScN2a CHEMBL613872 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 16.9 | nM | 7.77 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 | 12182868 |
| Plasmodium falciparum | IC50 | = | 16.9 | nM | 7.77 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 | 16913719 |
| ScN2a | EC50 | = | 200.0 | nM | 6.7 | Inhibition of scrapie prion formation in mouse ScN2a cell line relative to contr... | 16913719 |
| MRC5 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity tests were performed on a human diploid embryonic lung cell line (M... | 12182868 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913719 | 10.1021/jm0602763 | ScN2a | 4 |
| 12182868 | 10.1016/s0960-894x(02)00475-4 | Plasmodium falciparum | 2 |
| 16913719 | 10.1021/jm0602763 | MRC5 | 2 |
| 12182868 | 10.1016/s0960-894x(02)00475-4 | MRC5 | 1 |
| 16913719 | 10.1021/jm0602763 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine