Compound Detail
CHEMBL5563400
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C(=C/c1ccc2ccccc2[n+]1CCCCCCCC[n+]1c(/C=C/c2cc3ccccc3[nH]2)ccc2ccccc21)\c1cc2ccccc2[nH]1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL5563400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHQQXLPSISQBSQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6069507 |
| Active Moiety | CHEMBL6069507 |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
652.9
MW (Da)
10.91
ALogP
0
HBA
2
HBD
39.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.1
Kd 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| quadruplex DNA CHEMBL3832742 | Kd | 6.85 | 6.4133 | 140.0 | 3 |
| HCT-116 CHEMBL394 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.46 | 4.46 | 34600.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.43 | 4.43 | 37300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| quadruplex DNA | Kd | = | 140.0 | nM | 6.85 | Binding affinity to mito 29 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| quadruplex DNA | Kd | = | 220.0 | nM | 6.66 | Binding affinity to mito 55 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| quadruplex DNA | Kd | = | 1870.0 | nM | 5.73 | Binding affinity to mito 78 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| HCT-116 | IC50 | = | 8000.0 | nM | 5.1 | Antiproliferative activity against human HCT-116 cells measured after 48 hrs by ... | 38624086 |
| HeLa | IC50 | = | 34600.0 | nM | 4.46 | Antiproliferative activity against human HeLa cells measured after 48 hrs by MTT... | 38624086 |
| HepG2 | IC50 | = | 37300.0 | nM | 4.43 | Antiproliferative activity against human HepG2 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