Compound Detail
CHEMBL5562203
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C(=C/c1ccc2ccccc2[n+]1CCCCCCCC[n+]1c(/C=C/c2c[nH]c3ccccc23)ccc2ccccc21)\c1c[nH]c2ccccc12.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL5562203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGJNFIUUWCHHLK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6069545 |
| Active Moiety | CHEMBL6069545 |
3
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
Kd 4 meas. best 7.1
IC50 2 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| quadruplex DNA CHEMBL3832742 | Kd | 7.1 | 6.6375 | 80.0 | 4 |
| HCT-116 CHEMBL394 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.63 | 4.63 | 23300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| quadruplex DNA | Kd | = | 80.0 | nM | 7.1 | Binding affinity to mito 78 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| quadruplex DNA | Kd | = | 230.0 | nM | 6.64 | Binding affinity to mito 29 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| quadruplex DNA | Kd | = | 250.0 | nM | 6.6 | Binding affinity to mito 0.5-16 G4 DNA (unknown origin) assessed as dissociation... | 38624086 |
| quadruplex DNA | Kd | = | 610.0 | nM | 6.21 | Binding affinity to mito 55 G4 DNA (unknown origin) assessed as dissociation con... | 38624086 |
| HCT-116 | IC50 | = | 19800.0 | nM | 4.7 | Antiproliferative activity against human HCT-116 cells measured after 48 hrs by ... | 38624086 |
| HeLa | IC50 | = | 23300.0 | nM | 4.63 | Antiproliferative activity against human HeLa 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