Compound Detail
CHEMBL4173331
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CC1(C)[C@H](Cc2[nH]c3ccccc3c2CC[N+](C)(C)O)O[C@]23OC[C@H](O)[C@H]2OC(=O)[C@]13O.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4173331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPPAITUXQBXVRM-IMCZLRAFSA-M |
| Parent Compound | CHEMBL4300175 |
| Active Moiety | CHEMBL4300175 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
0.89
ALogP
7
HBA
4
HBD
121.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.57 | 5.505 | 2700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2700.0 | nM | 5.57 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 af... | 29236492 |
| Plasmodium falciparum | IC50 | = | 3600.0 | nM | 5.44 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 af... | 29236492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29236492 | 10.1021/acs.jnatprod.7b00587 | Plasmodium falciparum | 2 |
| 29236492 | 10.1021/acs.jnatprod.7b00587 | HEK293 | 1 |
| 29236492 | 10.1021/acs.jnatprod.7b00587 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine