Compound Detail
CHEMBL1088981
BIS(DETHIO)BIS(METHYLTHIO)GLIOTOXIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1088981 |
| Name | BIS(DETHIO)BIS(METHYLTHIO)GLIOTOXIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVBAGMZLGLXSBN-UOVKNHIHSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
356.5
MW (Da)
0.03
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 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 |
| U-937 CHEMBL612794 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.4 | 4.4 | 40200.0 | 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 |
| U-937 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human U-937 cells assessed as reduction in cell viability i... | 38181652 |
| PC-3 | IC50 | = | 390.0 | nM | 6.41 | Cytotoxicity against human PC-3 cells assessed as reduction in cell viability me... | 38181652 |
| HUVEC | IC50 | = | 1120.0 | nM | 5.95 | Cytotoxicity against HUVEC | 20303767 |
| Unchecked | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of PAF | 20303767 |
| Trypanosoma brucei brucei | IC50 | = | 40200.0 | nM | 4.4 | Antitrypanosomal activity against Trypanosoma brucei brucei 427-221a after 40 hr... | 20303767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20303767 | 10.1016/j.bmc.2010.02.034 | Unchecked | 3 |
| 21954885 | 10.1021/np200563x | DU-145 | 3 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | HUVEC | 1 |
| 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 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | HeLa | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Mus musculus | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Macrophage | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Farnesyl pyrophosphate synthase | 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 |
| 38181652 | 10.1016/j.ejmech.2023.116081 | U-937 | 1 |
| 38181652 | 10.1016/j.ejmech.2023.116081 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine