Compound Detail
CHEMBL3084840
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CCC1CCC2(CC1)OOC1(CC[C@@]3(C)[C@H](C[C@@H](OC(C)=O)[C@@H]4[C@@H]3C[C@H](OC(C)=O)[C@]3(C)C(C(C)CCC(=O)NC)CC[C@@H]43)C1)OO2
Basic Information
| ChEMBL ID | CHEMBL3084840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJBAPQBREOYJGS-ASOZJOOQSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
661.9
MW (Da)
6.79
ALogP
9
HBA
1
HBD
118.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.21 | 8.0025 | 6.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 6.15 | nM | 8.21 | In vitro inhibitory activity against chloroquine-resistant Plasmodium falciparum... | 12139444 |
| Plasmodium falciparum | IC50 | = | 7.21 | nM | 8.14 | In vitro inhibitory activity against chloroquine-sensitive Plasmodium falciparum... | 12139444 |
| Plasmodium falciparum | IC50 | = | 7.82 | nM | 8.11 | In vitro inhibitory activity against chloroquine-resistant Plasmodium falciparum... | 12139444 |
| Plasmodium falciparum | IC50 | = | 27.95 | nM | 7.55 | In vitro inhibitory activity against chloroquine-sensitive Plasmodium falciparum... | 12139444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12139444 | 10.1021/jm020891g | Plasmodium falciparum | 4 |
Data from ChEMBL 36 via Core Engine