Compound Detail
CHEMBL474328
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O=c1[nH]cnc2c([C@@H]3N[C@H](CSc4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12
Basic Information
| ChEMBL ID | CHEMBL474328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RILVLBFFRDXSEY-JMGFVUJMSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
0.78
ALogP
6
HBA
5
HBD
114.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-methyl-5'-thioinosine phosphorylase CHEMBL3988593 | Ki | 10.46 | 10.46 | 0.0 | 1 |
| Purine nucleoside phosphorylase CHEMBL4338 | Ki | 8.22 | 7.51 | 6.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| S-methyl-5'-thioinosine phosphorylase | Ki | = | 0.035 | nM | 10.46 | Inhibition Assay: Assays for slow-onset inhibitors were carried out by adding 1 ... | - |
| Purine nucleoside phosphorylase | Ki | = | 6.0 | nM | 8.22 | Initial binding affinity to human PNP His257Gly mutant | 18778937 |
| Purine nucleoside phosphorylase | Ki | = | 160.0 | nM | 6.8 | Initial binding affinity to wild type human PNP | 18778937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18778937 | 10.1016/j.bmcl.2008.08.047 | Purine nucleoside phosphorylase | 6 |
| 18778937 | 10.1016/j.bmcl.2008.08.047 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine