Compound Detail
CHEMBL126871
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL126871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMLHWESTKAFTNA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
252.3
MW (Da)
3.01
ALogP
4
HBA
1
HBD
55.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 6.32 | 6.32 | 475.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 5.99 | 5.99 | 1029.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 5.81 | 5.81 | 1539.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3740 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 475.0 | nM | 6.32 | Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 3... | 27163581 |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 1029.0 | nM | 5.99 | Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expresse... | 27163581 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 1539.0 | nM | 5.81 | Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated... | 27163581 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1... | 9857092 |
| Unchecked | IC50 | = | 4200.0 | nM | 5.38 | poly(ADP-ribose)-polymerase (PARP) inhibition | 11689065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27163581 | 10.1016/j.ejmech.2016.04.041 | Poly [ADP-ribose] polymerase tankyrase-2 | 4 |
| 27163581 | 10.1016/j.ejmech.2016.04.041 | HT-29 | 3 |
| 9857092 | 10.1021/jm980273t | Poly [ADP-ribose] polymerase 1 | 1 |
| 11689065 | 10.1021/jm010116l | Unchecked | 1 |
| 27163581 | 10.1016/j.ejmech.2016.04.041 | Poly [ADP-ribose] polymerase tankyrase-1 | 1 |
| 27163581 | 10.1016/j.ejmech.2016.04.041 | Poly [ADP-ribose] polymerase 1 | 1 |
| 27163581 | 10.1016/j.ejmech.2016.04.041 | Poly [ADP-ribose] polymerase 2 | 1 |
Data from ChEMBL 36 via Core Engine