Compound Detail
CHEMBL1222181
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CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL1222181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRKNNHYKWGYTEN-HOQMJRDDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
735.0
MW (Da)
1.56
ALogP
14
HBA
6
HBD
188.9
PSA (Ų)
0.21
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toxoplasma gondii CHEMBL612888 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toxoplasma gondii | IC50 | = | 65000.0 | nM | 4.19 | Antiparasitic activity against Toxoplasma gondii 2F-1 expressing yellow fluoresc... | 21428405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21428405 | 10.1021/jm101593u | Toxoplasma gondii | 1 |
| 21428405 | 10.1021/jm101593u | Bacillus subtilis | 1 |
| 21428405 | 10.1021/jm101593u | HFF | 1 |
Data from ChEMBL 36 via Core Engine