Compound Detail
CHEMBL3084842
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CCCNC(=O)CCC(C)C1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC1(CCC(C)CC1)OO5
Basic Information
| ChEMBL ID | CHEMBL3084842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABAPNRUCCZDZNU-ABZTWFESSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
675.9
MW (Da)
7.18
ALogP
9
HBA
1
HBD
118.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.49 | 7.765 | 3.2 | 4 |
| Vero CHEMBL391 | IC50 | 4.91 | 4.91 | 12340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3.22 | nM | 8.49 | In vitro inhibitory activity against chloroquine-sensitive Plasmodium falciparum... | 12139444 |
| Plasmodium falciparum | IC50 | = | 3.82 | nM | 8.42 | In vitro inhibitory activity against chloroquine-resistant Plasmodium falciparum... | 12139444 |
| Plasmodium falciparum | IC50 | = | 83.01 | nM | 7.08 | In vitro inhibitory activity against chloroquine-resistant Plasmodium falciparum... | 12139444 |
| Plasmodium falciparum | IC50 | = | 84.94 | nM | 7.07 | In vitro inhibitory activity against chloroquine-sensitive Plasmodium falciparum... | 12139444 |
| Vero | IC50 | = | 12340.0 | nM | 4.91 | In vitro cytotoxicity against VERO cell line | 12139444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12139444 | 10.1021/jm020891g | Plasmodium falciparum | 4 |
| 12139444 | 10.1021/jm020891g | Mycobacterium tuberculosis | 3 |
| 12139444 | 10.1021/jm020891g | Vero | 2 |
Data from ChEMBL 36 via Core Engine