Compound Detail
CHEMBL5566700
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Cc1ccc(/C=C/c2ccc3ccccc3[n+]2CCCCCCCC[n+]2c(/C=C/c3ccc(C)cc3)ccc3ccccc32)cc1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL5566700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYMQJKYWJZPUET-HPFWVBMWSA-L |
| Parent Compound | CHEMBL6069609 |
| Active Moiety | CHEMBL6069609 |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
602.9
MW (Da)
10.57
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 7.16
IC50 1 meas. best 4.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| quadruplex DNA CHEMBL3832742 | Kd | 7.16 | 6.3175 | 70.0 | 4 |
| HCT-116 CHEMBL394 | IC50 | 4.56 | 4.56 | 27400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| quadruplex DNA | Kd | = | 70.0 | nM | 7.16 | Binding affinity to mito 78 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| quadruplex DNA | Kd | = | 720.0 | nM | 6.14 | Binding affinity to mito 29 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| quadruplex DNA | Kd | = | 910.0 | nM | 6.04 | Binding affinity to mito 55 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| quadruplex DNA | Kd | = | 1170.0 | nM | 5.93 | Binding affinity to mito 0.5-16 G4 DNA (unknown origin) assessed as dissociation... | 38624086 |
| HCT-116 | IC50 | = | 27400.0 | nM | 4.56 | Antiproliferative activity against human HCT-116 cells measured after 48 hrs by ... | 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