Compound Detail
CHEMBL538665
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Nc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3c(-c4ccccc4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL538665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNCAQLKLXRXKLH-ZZMRGJANSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
716.8
MW (Da)
1.78
ALogP
18
HBA
6
HBD
238.6
PSA (Ų)
0.09
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD kinase CHEMBL6177 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD kinase | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of human NAD kinase by modified HPLC based assay | 19596199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19596199 | 10.1016/j.bmc.2009.06.013 | NAD kinase | 2 |
| 19596199 | 10.1016/j.bmc.2009.06.013 | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 19596199 | 10.1016/j.bmc.2009.06.013 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 19596199 | 10.1016/j.bmc.2009.06.013 | L-lactate dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine