Compound Detail
CHEMBL5428440
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=C/c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)[se]c2ccccc21.[I-]
Basic Information
| ChEMBL ID | CHEMBL5428440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCRNLZLTEBHQQD-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5499675 |
| Active Moiety | CHEMBL5499675 |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.46
Kd 3 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| quadruplex DNA CHEMBL3832742 | Kd | 6.05 | 5.2733 | 900.0 | 3 |
| HepG2 CHEMBL395 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| NCM460 CHEMBL4483264 | IC50 | 4.11 | 4.11 | 77600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| quadruplex DNA | Kd | = | 900.0 | nM | 6.05 | Binding affinity to G-quadruplex DNA pu22 (unknown origin) by fluorescence spect... | 37036951 |
| HepG2 | IC50 | = | 3500.0 | nM | 5.46 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 37036951 |
| HCT-116 | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 37036951 |
| quadruplex DNA | Kd | = | 9600.0 | nM | 5.02 | Binding affinity to G-quadruplex DNA c-kit1 (unknown origin) by fluorescence spe... | 37036951 |
| Unchecked | IC50 | = | 9800.0 | nM | 5.01 | Disruption of NM23-H2/c-MYC G quadruplex DNA (unknown origin) interaction incuba... | 37036951 |
| quadruplex DNA | Kd | = | 17900.0 | nM | 4.75 | Binding affinity to G-quadruplex DNA VEGF (unknown origin) by fluorescence spect... | 37036951 |
| NCM460 | IC50 | = | 77600.0 | nM | 4.11 | Cytotoxicity against human NCM460 cells assessed as reduction in cell viability ... | 37036951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37036951 | 10.1021/acs.jmedchem.2c01808 | ADMET | 11 |
| 37036951 | 10.1021/acs.jmedchem.2c01808 | quadruplex DNA | 8 |
| 37036951 | 10.1021/acs.jmedchem.2c01808 | HepG2 | 8 |
| 37036951 | 10.1021/acs.jmedchem.2c01808 | Unchecked | 5 |
| 37036951 | 10.1021/acs.jmedchem.2c01808 | HCT-116 | 1 |
| 37036951 | 10.1021/acs.jmedchem.2c01808 | NCM460 | 1 |
| 37036951 | 10.1021/acs.jmedchem.2c01808 | L02 | 1 |
Data from ChEMBL 36 via Core Engine