Compound Detail
CHEMBL559921
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
NC(=O)c1csc([C@@H]2O[C@H](CSSC[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 | CHEMBL559921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIHGLORHRJMYSK-QZTLEVGFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
-1.17
ALogP
16
HBA
6
HBD
225.0
PSA (Ų)
0.14
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD kinase CHEMBL6176 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD kinase | IC50 | = | 80000.0 | nM | 4.1 | Inhibition of Mycobacterium tuberculosis 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 | L-lactate dehydrogenase | 2 |
| 19596199 | 10.1016/j.bmc.2009.06.013 | Unchecked | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine