Compound Detail
CHEMBL235533
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C#Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL235533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEAVMQXEGULBJC-IIFVUBOQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
693.5
MW (Da)
-2.32
ALogP
19
HBA
8
HBD
327.3
PSA (Ų)
0.08
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 10.0 | nM | 8.0 | Inhibition of human IMPDH type 1 | 17958343 |
| Unchecked | Ki | = | 10.0 | nM | 8.0 | Inhibition of human IMPDH | 19596199 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 49.0 | nM | 7.31 | Inhibition of human IMPDH type 2 | 17958343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17958343 | 10.1021/jm070568j | Unchecked | 3 |
| 17958343 | 10.1021/jm070568j | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 17958343 | 10.1021/jm070568j | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 19596199 | 10.1016/j.bmc.2009.06.013 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine