Compound Detail
CHEMBL394276
TIAZOFURIN ADENINE DINUCLEOTIDE Enter ChEMBL ID:
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NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
Basic Information
| ChEMBL ID | CHEMBL394276 |
| Name | TIAZOFURIN ADENINE DINUCLEOTIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INQLNSVYIFCUML-QZTLEVGFSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
669.5
MW (Da)
-2.30
ALogP
19
HBA
8
HBD
327.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.0
IC50 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.0 | 7.6667 | 1.0 | 3 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 7.0 | 6.98 | 100.0 | 2 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 7.0 | 6.98 | 100.0 | 2 |
| K562 CHEMBL385 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.0 | nM | 9.0 | Inhibition of horse liver alcohol dehydrogenase | 19596199 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 100.0 | nM | 7.0 | Inhibition of human IMPDH 1 | 18038969 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 100.0 | nM | 7.0 | Inhibition of human IMPDH 2 | 18038969 |
| Unchecked | Ki | = | 100.0 | nM | 7.0 | Inhibition of IMP dehydrogenase | 18583139 |
| Unchecked | Ki | = | 100.0 | nM | 7.0 | Inhibition of human IMPDH | 19596199 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 110.0 | nM | 6.96 | Inhibition of human IMPDH type 1 | 17958343 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 110.0 | nM | 6.96 | Inhibition of human IMPDH type 2 | 17958343 |
| K562 | IC50 | = | 12400.0 | nM | 4.91 | Antiproliferative activity against human K562 cells after 72 hrs | 17958343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19596199 | 10.1016/j.bmc.2009.06.013 | Unchecked | 2 |
| 17958343 | 10.1021/jm070568j | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 17958343 | 10.1021/jm070568j | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 17958343 | 10.1021/jm070568j | K562 | 1 |
| 18038969 | 10.1021/jm070864w | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 18038969 | 10.1021/jm070864w | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 18038969 | 10.1021/jm070864w | Histone deacetylase | 1 |
| 18583139 | 10.1016/j.bmc.2008.06.003 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine