Compound Detail
CHEMBL143600
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CCC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)OC)OC[C@]32[C@@H]14
Basic Information
| ChEMBL ID | CHEMBL143600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMNCUIIGFZOUJI-WUXZYLOCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
-0.04
ALogP
11
HBA
3
HBD
165.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| FM3A CHEMBL614297 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 29.0 | nM | 7.54 | Anti-malarial activity as growth inhibition of chloroquine-resistant Plasmodium ... | 9871598 |
| FM3A | EC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against FM3A cells derived from a mammary tumor in mice was evaluat... | 9871598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871598 | 10.1016/s0960-894x(98)00045-6 | FM3A | 2 |
| 9871598 | 10.1016/s0960-894x(98)00045-6 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine