Compound Detail
CHEMBL4864142
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4864142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMRCSTWSRNWUGL-GOVAGAJPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
3.33
ALogP
6
HBA
5
HBD
135.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 6100.0 | nM | 5.21 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 m... | 33667089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33667089 | 10.1021/acs.jnatprod.0c01119 | Staphylococcus aureus | 1 |
| 33667089 | 10.1021/acs.jnatprod.0c01119 | Candida albicans | 1 |
| 33667089 | 10.1021/acs.jnatprod.0c01119 | Plasmodium falciparum | 1 |
| 33667089 | 10.1021/acs.jnatprod.0c01119 | MRC5 | 1 |
| 33667089 | 10.1021/acs.jnatprod.0c01119 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine