Compound Detail
CHEMBL243436
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COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC1(CCCCC1)OO5
Basic Information
| ChEMBL ID | CHEMBL243436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEHJSRMXSFVFQI-LPHRYUMJSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
7.04
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.95 | 6.825 | 111.7 | 2 |
| HeLa CHEMBL399 | IC50 | 4.73 | 4.73 | 18620.9 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.28 | 4.28 | 52480.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 111.69 | nM | 6.95 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 201.43 | nM | 6.7 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| HeLa | IC50 | = | 18620.87 | nM | 4.73 | Cytotoxicity against human HeLa cells | 20705369 |
| NON-PROTEIN TARGET | IC50 | = | 52480.75 | nM | 4.28 | Cytotoxicity against human Fem-X cells | 20705369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17887664 | 10.1021/jm070684m | Plasmodium falciparum | 6 |
| 20705369 | 10.1016/j.ejmech.2010.07.019 | HeLa | 1 |
| 20705369 | 10.1016/j.ejmech.2010.07.019 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine