Compound Detail
CHEMBL3144028
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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](O)[C@H]3O)[C@@H](O)[C@H]2O)n1
Basic Information
| ChEMBL ID | CHEMBL3144028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJHDGCFBTZKGCD-DVEZZWKBSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
703.5
MW (Da)
-1.60
ALogP
18
HBA
8
HBD
318.0
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.52
Ki 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.96 | 4.96 | 11000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | IC50 | = | 300.0 | nM | 6.52 | The compound was assayed to determine the inhibitory activity against human Inos... | 9258359 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 300.0 | nM | 6.52 | Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPD... | 11806722 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 300.0 | nM | 6.52 | Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPD... | 11806722 |
| K562 | IC50 | = | 11000.0 | nM | 4.96 | Concentration of the Antiproliferative compound required for the 50% inhibition ... | 11806722 |
| K562 | IC50 | = | 11000.0 | nM | 4.96 | Antiproliferative activity against K562 erythroid leukemic cells was determined. | 9258359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11806722 | 10.1021/jm0104116 | K562 | 3 |
| 9258359 | 10.1021/jm970247f | K562 | 3 |
| 7707313 | 10.1021/jm00007a007 | Inosine-5'-monophosphate dehydrogenase 2 | 2 |
| 11806722 | 10.1021/jm0104116 | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 11806722 | 10.1021/jm0104116 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 9258359 | 10.1021/jm970247f | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 9258359 | 10.1021/jm970247f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine