Compound Detail
CHEMBL5291467
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C[C@H]1[C@@H](OC(=O)c2ccc3[nH]cnc3c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL5291467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCMWRCQDARBXCH-VQMJEXIBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
3.93
ALogP
7
HBA
1
HBD
91.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.16 | 8.16 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 6.96 | nM | 8.16 | Antimalarial activity against Plasmodium falciparum 3D7 | 33508479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33508479 | 10.1016/j.ejmech.2021.113193 | Plasmodium falciparum | 1 |
| 33508479 | 10.1016/j.ejmech.2021.113193 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine