Compound Detail
CHEMBL243890
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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(CCC(C)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL243890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHFZMAYBIDXOSO-XRZUSCHUSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
709.9
MW (Da)
8.30
ALogP
9
HBA
1
HBD
118.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.26 | 7.915 | 5.5 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 5.48 | nM | 8.26 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| Plasmodium falciparum | IC50 | = | 6.24 | nM | 8.21 | Antimalarial activity against Plasmodium falciparum TM91C235 | 17887664 |
| Plasmodium falciparum | IC50 | = | 7.86 | nM | 8.11 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 19.78 | nM | 7.7 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| Plasmodium falciparum | IC50 | = | 23.1 | nM | 7.64 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 27.17 | nM | 7.57 | Antimalarial activity against Plasmodium falciparum TM91C235 | 17887664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17887664 | 10.1021/jm070684m | Plasmodium falciparum | 12 |
| 17887664 | 10.1021/jm070684m | LOX IMVI | 6 |
| 17887664 | 10.1021/jm070684m | HOP-92 | 3 |
| 17887664 | 10.1021/jm070684m | UO-31 | 3 |
| 17887664 | 10.1021/jm070684m | NCI | 2 |
| 17887664 | 10.1021/jm070684m | A549 | 2 |
Data from ChEMBL 36 via Core Engine