Compound Detail
CHEMBL4210469
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C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4210469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHGJFTOIJSEWCR-KNGBOHGISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
8.11
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 8900.0 | nM | 5.05 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 29326018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Plasmodium falciparum | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Vero | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | HepG2 | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine