Compound Detail
CHEMBL469608
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N=C(N)NCCC[C@H](N)C(=O)NCCN[C@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N
Basic Information
| ChEMBL ID | CHEMBL469608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNWWXFGEJXGBNN-XMNRKYAFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
-6.81
ALogP
13
HBA
13
HBD
312.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | Kd | 5.7 | 5.61 | 2000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | Kd | = | 2000.0 | nM | 5.7 | Binding affinity to A site of biotinylated 16S rRNA (unknown origin) by surface ... | 19327991 |
| Nucleic Acid | Kd | = | 3000.0 | nM | 5.52 | Binding affinity to biotinylated HIV1 trans-activation response element RNA by s... | 19327991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19327991 | 10.1016/j.bmcl.2009.03.021 | Nucleic Acid | 2 |
| 19327991 | 10.1016/j.bmcl.2009.03.021 | Escherichia coli | 1 |
| 19327991 | 10.1016/j.bmcl.2009.03.021 | Staphylococcus aureus | 1 |
| 19327991 | 10.1016/j.bmcl.2009.03.021 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine