Compound Detail
CHEMBL277015
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C[C@H]1[C@@H](OCc2ccc(C(=O)O)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL277015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVNHKOOJXSALHN-ILQPJIFQSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
4.11
ALogP
6
HBA
1
HBD
83.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 11.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 6.0 | nM | 8.22 | Antiplasmodial activity against Plasmodium falciparum K1 | 33989911 |
| Plasmodium falciparum | IC50 | = | 6.0 | nM | 8.22 | Antiplasmodial activity against Plasmodium falciparum D10 | 33989911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33989911 | 10.1016/j.ejmech.2021.113408 | Plasmodium falciparum | 5 |
| 33508479 | 10.1016/j.ejmech.2021.113193 | Plasmodium falciparum | 2 |
| 33989911 | 10.1016/j.ejmech.2021.113408 | HeLa | 1 |
| 33989911 | 10.1016/j.ejmech.2021.113408 | Hemozoin | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine