Compound Detail
CHEMBL4759761
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Basic Information
| ChEMBL ID | CHEMBL4759761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRBKYXUDHCZKMG-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
3.95
ALogP
8
HBA
1
HBD
111.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.23
Kd 3 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.23 | 4.23 | 59250.0 | 1 |
| quadruplex DNA CHEMBL3832742 | Kd | 4.1 | 4.08 | 79230.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 59250.0 | nM | 4.23 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability mea... | 34046624 |
| quadruplex DNA | Kd | = | 79230.0 | nM | 4.1 | Binding affinity to c-Myc G-quadruplex DNA (unknown origin) assessed as dissocia... | 34046624 |
| quadruplex DNA | Kd | = | 87280.0 | nM | 4.06 | Binding affinity to Tel Q G-quadruplex DNA (unknown origin) assessed as dissocia... | 34046624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34046624 | 10.1039/d0md00414f | quadruplex DNA | 12 |
| 34046624 | 10.1039/d0md00414f | dsDNA | 6 |
| 34046624 | 10.1039/d0md00414f | PC-3 | 1 |
| 34046624 | 10.1039/d0md00414f | B16-F10 | 1 |
| 34046624 | 10.1039/d0md00414f | CHO-K1 | 1 |
Data from ChEMBL 36 via Core Engine