Compound Detail
CHEMBL4101406
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)CC(=O)c1c(O)cc2c(c1O)[C@@H](CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL4101406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYDBFNAOFZIICW-CQSZACIVSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
5.31
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.75 | 5.575 | 1800.0 | 2 |
| HEK293 CHEMBL614818 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1800.0 | nM | 5.75 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 28400231 |
| Plasmodium falciparum | IC50 | = | 4000.0 | nM | 5.4 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... | 28400231 |
| HEK293 | IC50 | = | 11400.0 | nM | 4.94 | Growth inhibition of HEK293 cells | 28400231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28400231 | 10.1016/j.bmcl.2017.03.065 | Plasmodium falciparum | 2 |
| 28400231 | 10.1016/j.bmcl.2017.03.065 | Unchecked | 1 |
| 28400231 | 10.1016/j.bmcl.2017.03.065 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine