Compound Detail
CHEMBL3594132
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Basic Information
| ChEMBL ID | CHEMBL3594132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDPSMZHUXSLURS-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
4.12
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 6.24 | 6.24 | 575.4 | 2 |
| U-251 CHEMBL615022 | IC50 | 4.61 | 4.61 | 24390.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 4.46 | 4.46 | 34630.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.34 | 4.34 | 45730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 580.0 | nM | 6.24 | Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... | 26183543 |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 575.44 | nM | 6.24 | Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... | 26183543 |
| U-251 | IC50 | = | 24390.0 | nM | 4.61 | Antiproliferative activity against human U-251 cells assessed as inhibition of c... | 39163776 |
| A-375 | IC50 | = | 34630.0 | nM | 4.46 | Antiproliferative activity against human A-375 cells assessed as inhibition of c... | 39163776 |
| A549 | IC50 | = | 45730.0 | nM | 4.34 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 39163776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26183543 | 10.1016/j.bmc.2015.06.063 | Poly [ADP-ribose] polymerase tankyrase-2 | 2 |
| 39163776 | 10.1016/j.ejmech.2024.116766 | HepG2 | 1 |
| 39163776 | 10.1016/j.ejmech.2024.116766 | U-251 | 1 |
| 39163776 | 10.1016/j.ejmech.2024.116766 | PANC-1 | 1 |
| 39163776 | 10.1016/j.ejmech.2024.116766 | A549 | 1 |
| 39163776 | 10.1016/j.ejmech.2024.116766 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine