Compound Detail
CHEMBL4172000
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C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)CO)CC(=C)[C@@H]1CC(=O)C(C)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL4172000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSMYKTKKFRLXQD-PHUQUWPXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
0.71
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 600.0 | nM | 6.22 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 bloods... | 29244495 |
| L6 | IC50 | = | 12300.0 | nM | 4.91 | 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 | Trypanosoma brucei rhodesiense | 1 |
| 29244495 | 10.1021/acs.jnatprod.7b00747 | L6 | 1 |
| 29244495 | 10.1021/acs.jnatprod.7b00747 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine