Compound Detail
CHEMBL4098522
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CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)Oc1cc(Cl)cc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4098522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGGCJEUDMNXKAS-DGNAUREWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
661.7
MW (Da)
8.49
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.96 | 5.83 | 1100.0 | 2 |
| CHO CHEMBL613853 | IC50 | 4.09 | 4.09 | 81900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1100.0 | nM | 5.96 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 b... | 28012840 |
| Plasmodium falciparum | IC50 | = | 2000.0 | nM | 5.7 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... | 28012840 |
| CHO | IC50 | = | 81900.0 | nM | 4.09 | Cytotoxicity against CHO cells | 28012840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28012840 | 10.1016/j.bmcl.2016.11.077 | Plasmodium falciparum | 4 |
| 28012840 | 10.1016/j.bmcl.2016.11.077 | CHO | 1 |
| 28012840 | 10.1016/j.bmcl.2016.11.077 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine