Compound Detail
CHEMBL503098
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NCCN(CC(=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)C(=O)Cn1ccc(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL503098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWHDGQUZCUONDH-XPXIWIMHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
616.7
MW (Da)
-8.06
ALogP
16
HBA
11
HBD
325.6
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 4.85 | 4.7467 | 14000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 14000.0 | nM | 4.85 | Binding affinity to 16S RNA by surface plasmon resonance | 18829307 |
| Unchecked | Kd | = | 17000.0 | nM | 4.77 | Binding affinity to 18S RNA by surface plasmon resonance | 18829307 |
| Unchecked | Kd | = | 24000.0 | nM | 4.62 | Binding affinity to trans-activation response RNA by surface plasmon resonance | 18829307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18829307 | 10.1016/j.bmcl.2008.09.062 | Unchecked | 4 |
Data from ChEMBL 36 via Core Engine