Compound Detail
CHEMBL3883415
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[N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3cccc(Cl)c3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3883415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFLUQLHWTDDJRD-BGIGGGFGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
520.0
MW (Da)
1.44
ALogP
11
HBA
4
HBD
197.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.12 | 6.12 | 750.0 | 1 |
| NAD kinase CHEMBL6177 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 750.0 | nM | 6.12 | Competitive inhibition of Listeria monocytogenes C-terminal His6-tagged NADK1 ex... | 27783975 |
| NAD kinase | Ki | = | 20000.0 | nM | 4.7 | Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as red... | 27783975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27783975 | 10.1016/j.ejmech.2016.10.033 | Unchecked | 1 |
| 27783975 | 10.1016/j.ejmech.2016.10.033 | NAD kinase | 1 |
| 27783975 | 10.1016/j.ejmech.2016.10.033 | NON-PROTEIN TARGET | 1 |
| 27783975 | 10.1016/j.ejmech.2016.10.033 | Listeria monocytogenes | 1 |
| 27783975 | 10.1016/j.ejmech.2016.10.033 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine