Compound Detail
CHEMBL4163038
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CNCCc1c([C@@H]2[C@@H]3[C@H](C=C(C)CC3(C)C)[C@]34Nc5ccccc5[C@]23CCN4C)[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4163038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHMBUGRSZKDHNS-QGEDZZHQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.7
MW (Da)
6.03
ALogP
3
HBA
3
HBD
43.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.66 | 6.585 | 220.0 | 2 |
| HEK293 CHEMBL614818 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 220.0 | nM | 6.66 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 af... | 29236492 |
| Plasmodium falciparum | IC50 | = | 310.0 | nM | 6.51 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 af... | 29236492 |
| HEK293 | IC50 | = | 5000.0 | nM | 5.3 | 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