Compound Detail
CHEMBL5078419
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C/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)C1C[C@@](O)(CCO)NC1=O)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL5078419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVILTXZIZSMCPR-KCHMKIQUSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
1.89
ALogP
6
HBA
3
HBD
112.9
PSA (Ų)
0.23
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.82 | 8.82 | 1.5 | 2 |
| Pyricularia oryzae CHEMBL612925 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.67 | 4.67 | 21500.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.42 | 4.42 | 37700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.5 | nM | 8.82 | Antimalarial activity against wild-type Plasmodium falcipuram 3D7 assessed as gr... | 34949088 |
| Plasmodium falciparum | IC50 | = | 1.5 | nM | 8.82 | Antimalarial activity against chloroquine-resistant Plasmodium falcipuram K1 ass... | 34949088 |
| Pyricularia oryzae | IC50 | = | 6700.0 | nM | 5.17 | Antifungal activity against Pyricularia oryzae kita-1 assessed as growth inhibit... | 34949088 |
| HeLa | IC50 | = | 21500.0 | nM | 4.67 | Cytotoxicity against human HeLa cells assessed as growth inhibition | 34949088 |
| HL-60 | IC50 | = | 37700.0 | nM | 4.42 | Cytotoxicity against human HL-60 cells assessed as growth inhibition | 34949088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34949088 | 10.1021/acs.jnatprod.1c00677 | Plasmodium falciparum | 2 |
| 34949088 | 10.1021/acs.jnatprod.1c00677 | HeLa | 1 |
| 34949088 | 10.1021/acs.jnatprod.1c00677 | HL-60 | 1 |
| 34949088 | 10.1021/acs.jnatprod.1c00677 | MKN-74 | 1 |
| 34949088 | 10.1021/acs.jnatprod.1c00677 | T98G | 1 |
| 34949088 | 10.1021/acs.jnatprod.1c00677 | Staphylococcus aureus | 1 |
| 34949088 | 10.1021/acs.jnatprod.1c00677 | Escherichia coli | 1 |
| 34949088 | 10.1021/acs.jnatprod.1c00677 | Aspergillus fumigatus | 1 |
| 34949088 | 10.1021/acs.jnatprod.1c00677 | Pyricularia oryzae | 1 |
| 34949088 | 10.1021/acs.jnatprod.1c00677 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine