Compound Detail
CHEMBL4455539
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[n+]1c(/C=C2\C=CN(CC(=O)NCCN3CCCC3)c3ccccc32)sc2ccccc21.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4455539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMPVNGKLWXKETG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596140 |
| Active Moiety | CHEMBL4596140 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
3.81
ALogP
4
HBA
1
HBD
39.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dsDNA CHEMBL3832741 | Kd | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dsDNA | Kd | = | 380.0 | nM | 6.42 | Binding affinity to 17 mer duplex D1 DNA (unknown origin) assessed as equilibriu... | 31071547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31071547 | 10.1016/j.ejmech.2019.04.041 | quadruplex DNA | 6 |
| 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