Compound Detail
CHEMBL3138391
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CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CCC(C(C)CCC(N)=O)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3138391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATTDEYRJQFTXHA-ROMOEISPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
619.8
MW (Da)
5.90
ALogP
9
HBA
1
HBD
132.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.32 | 8.125 | 4.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 4.74 | nM | 8.32 | In vitro inhibitory activity against chloroquine-resistant Plasmodium falciparum... | 12139444 |
| Plasmodium falciparum | IC50 | = | 11.83 | nM | 7.93 | In vitro inhibitory activity against chloroquine-sensitive Plasmodium falciparum... | 12139444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12139444 | 10.1021/jm020891g | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine