Compound Detail
CHEMBL1088849
DEHYDROBIS(METHYLTHIO)GLIOTOXIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1088849 |
| Name | DEHYDROBIS(METHYLTHIO)GLIOTOXIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUSZSWVUELPPBM-HUUCEWRRSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
0.86
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 110.0 | nM | 6.96 | Cytotoxicity against mouse P388 cells after 96 hrs by MTT assay | 22148349 |
| Trypanosoma brucei brucei | IC50 | = | 8500.0 | nM | 5.07 | Antitrypanosomal activity against Trypanosoma brucei brucei 427-221a after 40 hr... | 20303767 |
| Unchecked | IC50 | = | 16900.0 | nM | 4.77 | Inhibition of PAF | 20303767 |
| Rhodesain | IC50 | = | 19500.0 | nM | 4.71 | Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by sp... | 20303767 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 58000.0 | nM | 4.24 | Inhibition of HMT-G9a using S-adenosylmethionine and biotinylated H3 peptide aft... | 22148349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20303767 | 10.1016/j.bmc.2010.02.034 | Unchecked | 3 |
| 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 |
| 22148349 | 10.1021/np200740e | P388 | 1 |
| 22148349 | 10.1021/np200740e | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 22148349 | 10.1021/np200740e | Histone-lysine N-methyltransferase SETD7 | 1 |
Data from ChEMBL 36 via Core Engine