Compound Detail
CHEMBL448725
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Cc1cn(CC(=O)N(CCN)CC(=O)NCCN(CC(=O)NCCN[C@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)C(=O)Cn2ccc(=O)[nH]c2=O)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL448725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGQSWDVUGHWVTB-YYPNCJHFSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
882.9
MW (Da)
-10.26
ALogP
21
HBA
13
HBD
429.8
PSA (Ų)
0.05
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 5.1 | 4.8733 | 8000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 8000.0 | nM | 5.1 | Binding affinity to trans-activation response RNA by surface plasmon resonance | 18829307 |
| Unchecked | Kd | = | 12000.0 | nM | 4.92 | Binding affinity to 16S RNA by surface plasmon resonance | 18829307 |
| Unchecked | Kd | = | 25000.0 | nM | 4.6 | Binding affinity to 18S 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