Compound Detail
CHEMBL1213428
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CCCNC(=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]3CC[C@]12C)OOC1(CCC(CC)CC1)OO5
Basic Information
| ChEMBL ID | CHEMBL1213428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEGIAYOUUBPRGS-QXTSWHOGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
631.9
MW (Da)
8.03
ALogP
7
HBA
1
HBD
92.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1000.0 | nM | 6.0 | Antimicrobial activity against Plasmodium falciparum | 20185316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20185316 | 10.1016/j.bmc.2010.01.068 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine