Compound Detail
CHEMBL444498
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COC(=O)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC(C)(C)OO5
Basic Information
| ChEMBL ID | CHEMBL444498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZFIIHNPEHRKFQ-XDSIPSJPSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
651.8
MW (Da)
4.78
ALogP
11
HBA
1
HBD
144.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.22 | 8.03 | 6.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.167 | hr | Homo sapiens |
| T1/2 | 0.5333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 5.98 | nM | 8.22 | Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... | 18550377 |
| Plasmodium falciparum | IC50 | = | 14.28 | nM | 7.84 | Antimalarial activity against chloroquine and pyrimethamine-sensitive Plasmodium... | 18550377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18550377 | 10.1016/j.bmc.2008.05.017 | Plasmodium falciparum | 4 |
| 18550377 | 10.1016/j.bmc.2008.05.017 | NON-PROTEIN TARGET | 3 |
| 18550377 | 10.1016/j.bmc.2008.05.017 | Liver microsomes | 1 |
| 18550377 | 10.1016/j.bmc.2008.05.017 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine