Compound Detail
CHEMBL5590158
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CC1=C(C)[C@H]2[C@H](Cc3ccc(O)cc3)NC(=O)[C@]23OC(=O)C/C=C(/C)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5590158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSVPRGBYVKEOJA-OQIJJMBASA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.16
ALogP
6
HBA
3
HBD
112.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.4 | 5.285 | 4000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 4000.0 | nM | 5.4 | Antiplasmodial activity against drug-resistant Plasmodium falciparum 3D7r_MMV848 | 39150723 |
| Plasmodium falciparum | IC50 | = | 4400.0 | nM | 5.36 | Antiplasmodial activity against Plasmodium falciparum 3D7 | 39150723 |
| Plasmodium falciparum | IC50 | = | 6000.0 | nM | 5.22 | Antiplasmodial activity against drug-resistant Plasmodium falciparum TM90C6B | 39150723 |
| Plasmodium falciparum | IC50 | = | 7000.0 | nM | 5.16 | Antiplasmodial activity against drug-resistant Plasmodium falciparum Dd2 | 39150723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39150723 | 10.1021/acs.jnatprod.4c00516 | Plasmodium falciparum | 7 |
| 39150723 | 10.1021/acs.jnatprod.4c00516 | HepG2 | 1 |
| 39150723 | 10.1021/acs.jnatprod.4c00516 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine