Compound Detail
CHEMBL1945229
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CC(=O)OC[C@H]1O[C@@H](n2cc(C3(O)C=CC(=O)C=C3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL1945229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTZVANQIVNRNFB-OBJCFNGXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
507.4
MW (Da)
-0.58
ALogP
14
HBA
1
HBD
182.4
PSA (Ų)
0.37
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 10000.0 | nM | 5.0 | Antitrypanosomal activity against blood stream form of Trypanosoma brucei after ... | 22264753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22264753 | 10.1016/j.bmc.2011.12.018 | Trypanosoma brucei | 1 |
| 22264753 | 10.1016/j.bmc.2011.12.018 | MRC5 | 1 |
| 22264753 | 10.1016/j.bmc.2011.12.018 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine