Compound Detail
CHEMBL3144061
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NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)n1
Basic Information
| ChEMBL ID | CHEMBL3144061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXDOXQDCRJQRTG-KGPUBPOUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
705.5
MW (Da)
-0.62
ALogP
17
HBA
7
HBD
297.8
PSA (Ų)
0.12
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | IC50 | = | 800.0 | nM | 6.1 | The compound was assayed to determine the inhibitory activity against human Inos... | 9258359 |
| K562 | IC50 | = | 13000.0 | nM | 4.89 | Antiproliferative activity against K562 erythroid leukemic cells was determined. | 9258359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9258359 | 10.1021/jm970247f | K562 | 3 |
| 9258359 | 10.1021/jm970247f | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 9258359 | 10.1021/jm970247f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine