Compound Detail
CHEMBL4169600
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C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(=O)/C(=C/CO)CO)C/C=C(\C)C[C@@H](OC(=O)CC(C)C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4169600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIXMYYDOIGCLEK-OOBNBKPPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
2.55
ALogP
8
HBA
2
HBD
119.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 520.0 | nM | 6.28 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 bloods... | 29244495 |
| L6 | IC50 | = | 6800.0 | nM | 5.17 | Cytotoxicity against rat L6 cells after 72 hrs by alamar blue staining based flu... | 29244495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29244495 | 10.1021/acs.jnatprod.7b00747 | L6 | 1 |
| 29244495 | 10.1021/acs.jnatprod.7b00747 | Trypanosoma brucei rhodesiense | 1 |
| 29244495 | 10.1021/acs.jnatprod.7b00747 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine