Compound Detail
CHEMBL4100225
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CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CN2C(=O)c3ccccc3C2=O)O[C@H]1n1cnc2c(N)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL4100225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNUZPSYUIWHVIR-GJDPQZJCSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
514.9
MW (Da)
1.12
ALogP
12
HBA
1
HBD
168.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 23000.0 | nM | 4.64 | Antiplasmodial activity against chloroquine resistant Plasmodium falciparum K1 e... | 28284860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28284860 | 10.1016/j.bmc.2017.02.016 | Unchecked | 4 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Trypanosoma brucei rhodesiense | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | L6 | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Trypanosoma cruzi | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Leishmania donovani | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine