Compound Detail
CHEMBL243454
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CCCN(CCC)C(=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 | CHEMBL243454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTSDQCDRUZHDPT-BRJZTWLPSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
645.9
MW (Da)
8.52
ALogP
7
HBA
0
HBD
83.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.82 | 6.78 | 150.1 | 3 |
| HeLa CHEMBL399 | IC50 | 4.55 | 4.55 | 28183.8 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.41 | 4.41 | 38904.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 150.14 | nM | 6.82 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 168.7 | nM | 6.77 | Antimalarial activity against Plasmodium falciparum TM91C235 | 17887664 |
| Plasmodium falciparum | IC50 | = | 178.86 | nM | 6.75 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| HeLa | IC50 | = | 28183.83 | nM | 4.55 | Cytotoxicity against human HeLa cells | 20705369 |
| NON-PROTEIN TARGET | IC50 | = | 38904.51 | nM | 4.41 | 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