Compound Detail
CHEMBL264107
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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)nc(-c6ccccc6)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
Basic Information
| ChEMBL ID | CHEMBL264107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGIQEHVCBQDIFM-SUEUTJKSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
745.6
MW (Da)
-0.64
ALogP
19
HBA
8
HBD
327.3
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.84 | 6.84 | 143.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 20.0 | nM | 7.7 | Inhibition of human IMPDH type 1 | 17958343 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 143.0 | nM | 6.84 | 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 |
Data from ChEMBL 36 via Core Engine