Compound Detail
CHEMBL1089086
DIACETYLBIS(METHYLTHIO)GLIOTOXIN Enter ChEMBL ID:
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CS[C@]1(COC(C)=O)C(=O)N2[C@H]3C(=CC=C[C@@H]3OC(C)=O)C[C@@]2(SC)C(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL1089086 |
| Name | DIACETYLBIS(METHYLTHIO)GLIOTOXIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYQSVMXINWWCKL-ILRDRHFLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
1.17
ALogP
8
HBA
0
HBD
93.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.45 | 4.45 | 35500.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 35500.0 | nM | 4.45 | Antitrypanosomal activity against Trypanosoma brucei brucei 427-221a after 40 hr... | 20303767 |
| Jurkat | IC50 | = | 56000.0 | nM | 4.25 | Cytotoxicity against human Jurkat cells after 40 hrs bioluminescence assay | 20303767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20303767 | 10.1016/j.bmc.2010.02.034 | Unchecked | 2 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Trypanosoma brucei brucei | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Rhodesain | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine