Compound Detail
CHEMBL4165417
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CC1=C[C@H]2[C@@H]([C@@H](c3[nH]c4ccccc4c3CCN(C)C)[C@]34CCN(C)[C@]23Nc2ccccc24)C(C)(C)C1
Basic Information
| ChEMBL ID | CHEMBL4165417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTHNIWHULJBNTJ-BXFVMDGOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
494.7
MW (Da)
6.37
ALogP
3
HBA
2
HBD
34.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.47 | 6.38 | 340.0 | 2 |
| HEK293 CHEMBL614818 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 340.0 | nM | 6.47 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 af... | 29236492 |
| Plasmodium falciparum | IC50 | = | 510.0 | nM | 6.29 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 af... | 29236492 |
| HEK293 | IC50 | = | 7100.0 | nM | 5.15 | Cytotoxicity against HEK293 cells after 72 hrs by resazurin dye based assay | 29236492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29236492 | 10.1021/acs.jnatprod.7b00587 | Plasmodium falciparum | 2 |
| 29236492 | 10.1021/acs.jnatprod.7b00587 | HEK293 | 1 |
| 29236492 | 10.1021/acs.jnatprod.7b00587 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine