Compound Detail
CHEMBL5523646
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CSc1ccc(/C=C/c2ccc3ccccc3[n+]2CCCCCCCC[n+]2c(/C=C/c3ccc(SC)cc3)ccc3ccccc32)cc1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL5523646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWTNZJVYWYWKMK-QZZBCIHISA-L |
| Parent Compound | CHEMBL6068673 |
| Active Moiety | CHEMBL6068673 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
667.0
MW (Da)
11.39
ALogP
2
HBA
0
HBD
7.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 7.3
IC50 2 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| quadruplex DNA CHEMBL3832742 | Kd | 7.3 | 6.7325 | 50.0 | 4 |
| HCT-116 CHEMBL394 | IC50 | 4.61 | 4.61 | 24700.0 | 1 |
| HFF-1 CHEMBL4296427 | IC50 | 4.46 | 4.46 | 34700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| quadruplex DNA | Kd | = | 50.0 | nM | 7.3 | Binding affinity to mito 78 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| quadruplex DNA | Kd | = | 150.0 | nM | 6.82 | Binding affinity to mito 0.5-16 G4 DNA (unknown origin) assessed as dissociation... | 38624086 |
| quadruplex DNA | Kd | = | 340.0 | nM | 6.47 | Binding affinity to mito 29 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| quadruplex DNA | Kd | = | 460.0 | nM | 6.34 | Binding affinity to mito 55 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| HCT-116 | IC50 | = | 24700.0 | nM | 4.61 | Antiproliferative activity against human HCT-116 cells measured after 48 hrs by ... | 38624086 |
| HFF-1 | IC50 | = | 34700.0 | nM | 4.46 | Antiproliferative activity against human HFF-1 cells measured after 48 hrs by MT... | 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