Compound Detail
CHEMBL5572579
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Brc1c2ccccc2c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12.[Br-]
Basic Information
| ChEMBL ID | CHEMBL5572579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJODPBGDXVKJBZ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL6070113 |
| Active Moiety | CHEMBL6070113 |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
532.4
MW (Da)
8.25
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 4.97
IC50 2 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Breast cancer cell line CHEMBL614788 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| DNA CHEMBL4649922 | Kd | 4.97 | 4.97 | 10800.0 | 1 |
| quadruplex DNA CHEMBL3832742 | Kd | 4.81 | 4.81 | 15600.0 | 1 |
| dsDNA CHEMBL3832741 | Kd | 4.63 | 4.63 | 23500.0 | 1 |
| Quadruplex RNA CHEMBL6066606 | Kd | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against human Triple-negative breast cancer cell | 39185935 |
| Breast cancer cell line | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against human Breast cancer cell line | 39185935 |
| DNA | Kd | = | 10800.0 | nM | 4.97 | Binding affinity to biotin-labeled ss26 DNA (unknown origin) immobilized on SA b... | 38295687 |
| quadruplex DNA | Kd | = | 15600.0 | nM | 4.81 | Binding affinity to biotin-labeled c-myc DNA G-quadruplex (unknown origin) immob... | 38295687 |
| dsDNA | Kd | = | 23500.0 | nM | 4.63 | Binding affinity to biotin-labeled ds26 DNA (unknown origin) immobilized on SA b... | 38295687 |
| Quadruplex RNA | Kd | = | 24000.0 | nM | 4.62 | Binding affinity to biotin-labeled NRAS RNA G-quadruplex (unknown origin) immobi... | 38295687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38295687 | 10.1016/j.ejmech.2024.116156 | RNA | 12 |
| 38295687 | 10.1016/j.ejmech.2024.116156 | HCC1937 | 11 |
| 38295687 | 10.1016/j.ejmech.2024.116156 | Unchecked | 9 |
| 38295687 | 10.1016/j.ejmech.2024.116156 | quadruplex DNA | 2 |
| 38295687 | 10.1016/j.ejmech.2024.116156 | Quadruplex RNA | 2 |
| 38295687 | 10.1016/j.ejmech.2024.116156 | DNA | 1 |
| 38295687 | 10.1016/j.ejmech.2024.116156 | dsDNA | 1 |
| 39185935 | 10.1021/acs.jmedchem.4c00913 | Unchecked | 1 |
| 39185935 | 10.1021/acs.jmedchem.4c00913 | Breast cancer cell line | 1 |
Data from ChEMBL 36 via Core Engine