Compound Detail
CHEMBL244417
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CCCNC(=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 | CHEMBL244417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOQYFLUEEHNNIH-HHMWVXOWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
603.8
MW (Da)
7.40
ALogP
7
HBA
1
HBD
92.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.39 | 7.26 | 40.8 | 2 |
| HeLa CHEMBL399 | IC50 | 5.19 | 5.19 | 6456.5 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.88 | 4.88 | 13182.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 40.76 | nM | 7.39 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 74.28 | nM | 7.13 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| HeLa | IC50 | = | 6456.54 | nM | 5.19 | Cytotoxicity against human HeLa cells | 20705369 |
| NON-PROTEIN TARGET | IC50 | = | 13182.57 | nM | 4.88 | Cytotoxicity against human Fem-X cells | 20705369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17887664 | 10.1021/jm070684m | Plasmodium falciparum | 6 |
| 17887664 | 10.1021/jm070684m | NON-PROTEIN TARGET | 3 |
| 17887664 | 10.1021/jm070684m | NCI | 1 |
| 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