Compound Detail
CHEMBL4459668
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C[n+]1c(/C=C2\C=CN(CC(=O)NCCN3CCCCC3)c3ccccc32)sc2ccccc21.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4459668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWEIEBUWFABVRO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596826 |
| Active Moiety | CHEMBL4596826 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
4.20
ALogP
4
HBA
1
HBD
39.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dsDNA CHEMBL3832741 | Kd | 6.57 | 6.57 | 270.0 | 1 |
| quadruplex DNA CHEMBL3832742 | Kd | 5.95 | 5.95 | 1130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dsDNA | Kd | = | 270.0 | nM | 6.57 | Binding affinity to 17 mer duplex D1 DNA (unknown origin) assessed as equilibriu... | 31071547 |
| quadruplex DNA | Kd | = | 1130.0 | nM | 5.95 | Binding affinity to human G-quadruplex G1 DNA assessed as equilibrium dissociati... | 31071547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31071547 | 10.1016/j.ejmech.2019.04.041 | quadruplex DNA | 5 |
| 31071547 | 10.1016/j.ejmech.2019.04.041 | Unchecked | 3 |
| 31071547 | 10.1016/j.ejmech.2019.04.041 | Telomerase reverse transcriptase | 2 |
| 31071547 | 10.1016/j.ejmech.2019.04.041 | dsDNA | 1 |
Data from ChEMBL 36 via Core Engine