Compound Detail
CHEMBL5542132
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C(=C/c1ccc2ccccc2[n+]1CCCCCCCC[n+]1c(/C=C/c2ccc(N3CCOCC3)cc2)ccc2ccccc21)\c1ccc(N2CCOCC2)cc1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL5542132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNXNVCGXFDNWPM-UHFFFAOYSA-L |
| Parent Compound | CHEMBL6068652 |
| Active Moiety | CHEMBL6068652 |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
745.0
MW (Da)
9.62
ALogP
4
HBA
0
HBD
32.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 6.92
IC50 2 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| quadruplex DNA CHEMBL3832742 | Kd | 6.92 | 6.605 | 120.0 | 4 |
| DNA CHEMBL4649922 | Kd | 5.73 | 5.73 | 1860.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.54 | 4.54 | 29200.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 4.45 | 4.45 | 35400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| quadruplex DNA | Kd | = | 120.0 | nM | 6.92 | Binding affinity to mito 78 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| quadruplex DNA | Kd | = | 240.0 | nM | 6.62 | Binding affinity to mito 29 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| quadruplex DNA | Kd | = | 280.0 | nM | 6.55 | Binding affinity to mito 0.5-16 G4 DNA (unknown origin) assessed as dissociation... | 38624086 |
| quadruplex DNA | Kd | = | 470.0 | nM | 6.33 | Binding affinity to mito 55 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| DNA | Kd | = | 1860.0 | nM | 5.73 | Binding affinity to HP19 DNA (non-G4 DNA) (unknown origin) assessed as dissociat... | 38624086 |
| HCT-116 | IC50 | = | 29200.0 | nM | 4.54 | Antiproliferative activity against human HCT-116 cells measured after 48 hrs by ... | 38624086 |
| LoVo | IC50 | = | 35400.0 | nM | 4.45 | Antiproliferative activity against human LoVo cells measured after 48 hrs by MTT... | 38624086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38624086 | 10.1021/acs.jmedchem.3c02240 | quadruplex DNA | 4 |
| 38624086 | 10.1021/acs.jmedchem.3c02240 | DNA | 1 |
| 38624086 | 10.1021/acs.jmedchem.3c02240 | HCT-116 | 1 |
| 38624086 | 10.1021/acs.jmedchem.3c02240 | LoVo | 1 |
| 38624086 | 10.1021/acs.jmedchem.3c02240 | HeLa | 1 |
| 38624086 | 10.1021/acs.jmedchem.3c02240 | HepG2 | 1 |
| 38624086 | 10.1021/acs.jmedchem.3c02240 | PANC-1 | 1 |
| 38624086 | 10.1021/acs.jmedchem.3c02240 | MDA-MB-231 | 1 |
| 38624086 | 10.1021/acs.jmedchem.3c02240 | HFF-1 | 1 |
| 38624086 | 10.1021/acs.jmedchem.3c02240 | BJ | 1 |
Data from ChEMBL 36 via Core Engine