Compound Detail
CHEMBL4858563
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Basic Information
| ChEMBL ID | CHEMBL4858563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXHAESJTAOOSKE-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
3.08
ALogP
8
HBA
0
HBD
83.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.55
Kd 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calf thymus DNA CHEMBL612514 | Kd | 7.38 | 7.38 | 42.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.46 | 5.46 | 3450.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.05 | 4.05 | 89000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calf thymus DNA | Kd | = | 42.0 | nM | 7.38 | Binding affinity to calf thymus DNA measured every 5 mins by UV-Vis spectroscopi... | 34175586 |
| A549 | IC50 | = | 2800.0 | nM | 5.55 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 34175586 |
| PC-3 | IC50 | = | 3500.0 | nM | 5.46 | Antiproliferative activity against human PC-3 cells assessed as reduction in cel... | 34175586 |
| Unchecked | IC50 | = | 3450.0 | nM | 5.46 | Inhibition of pig brain tubulin polymerization incubated for 1 hr by fluorescenc... | 34175586 |
| DU-145 | IC50 | = | 4500.0 | nM | 5.35 | Antiproliferative activity against human DU-145 cells assessed as reduction in c... | 34175586 |
| HEK293 | IC50 | = | 89000.0 | nM | 4.05 | Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ... | 34175586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34175586 | 10.1016/j.bmc.2021.116277 | Unchecked | 8 |
| 34175586 | 10.1016/j.bmc.2021.116277 | Calf thymus DNA | 8 |
| 34175586 | 10.1016/j.bmc.2021.116277 | A549 | 7 |
| 34175586 | 10.1016/j.bmc.2021.116277 | HEK293 | 7 |
| 34175586 | 10.1016/j.bmc.2021.116277 | ADMET | 2 |
| 34175586 | 10.1016/j.bmc.2021.116277 | PC-3 | 1 |
| 34175586 | 10.1016/j.bmc.2021.116277 | DU-145 | 1 |
| 34175586 | 10.1016/j.bmc.2021.116277 | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine