Compound Detail
CHEMBL4875047
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c1cc([C@@H]2CCCC3(C2)OOC2(OO3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4875047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJAOGQRAHRKJGH-BUGBYWGRSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
4.81
ALogP
7
HBA
0
HBD
58.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.8 | 7.78 | 16.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.2 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 15.98 | nM | 7.8 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 34267877 |
| Plasmodium falciparum | IC50 | = | 17.38 | nM | 7.76 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... | 34267877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34267877 | 10.1021/acsmedchemlett.1c00031 | Plasmodium falciparum | 2 |
| 34267877 | 10.1021/acsmedchemlett.1c00031 | ADMET | 2 |
| 34267877 | 10.1021/acsmedchemlett.1c00031 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine