Compound Detail
CHEMBL4062891
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C[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)CCC(=O)[O-])O[C@H]3[C@]24OO[C@@]3(C)CCC[C@@H]14.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4062891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNWMZQGPPRWGDB-JKGZRJCMSA-M |
| Parent Compound | CHEMBL4117775 |
| Active Moiety | CHEMBL4117775 |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
3.06
ALogP
6
HBA
1
HBD
91.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.49 | 8.45 | 3.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | 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 | = | 3.2 | nM | 8.49 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 ass... | 28052200 |
| Plasmodium falciparum | IC50 | = | 3.9 | nM | 8.41 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... | 28052200 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Plasmodium berghei | 11 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Plasmodium falciparum | 2 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | No relevant target | 1 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Liver | 1 |
Data from ChEMBL 36 via Core Engine