Compound Detail
CHEMBL4463552
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CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)[C@]21CO1
Basic Information
| ChEMBL ID | CHEMBL4463552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNEGCRMUYSKRRR-IKIFYQGPSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
292.4
MW (Da)
2.61
ALogP
4
HBA
0
HBD
48.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Vero CHEMBL391 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| KB CHEMBL398 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 100.0 | nM | 7.0 | Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 infec... | 30860372 |
| Vero | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... | 30860372 |
| KB | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human KB cells assessed as reduction in cell viability by r... | 30860372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30797671 | 10.1016/j.bmcl.2019.02.015 | Bipolaris oryzae | 3 |
| 30797671 | 10.1016/j.bmcl.2019.02.015 | COLO 201 | 1 |
| 30860372 | 10.1021/acs.jnatprod.8b00205 | Candida albicans | 1 |
| 30860372 | 10.1021/acs.jnatprod.8b00205 | Cryptococcus neoformans | 1 |
| 30860372 | 10.1021/acs.jnatprod.8b00205 | Nannizzia gypsea | 1 |
| 30860372 | 10.1021/acs.jnatprod.8b00205 | Plasmodium falciparum | 1 |
| 30860372 | 10.1021/acs.jnatprod.8b00205 | KB | 1 |
| 30860372 | 10.1021/acs.jnatprod.8b00205 | Vero | 1 |
| 32739000 | 10.1016/j.bmcl.2020.127375 | Candida albicans | 1 |
| 32739000 | 10.1016/j.bmcl.2020.127375 | Cryptococcus neoformans | 1 |
| 32739000 | 10.1016/j.bmcl.2020.127375 | Aspergillus fumigatus | 1 |
| 32739000 | 10.1016/j.bmcl.2020.127375 | Rhizopus arrhizus | 1 |
Data from ChEMBL 36 via Core Engine