Compound Detail
CHEMBL527654
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Basic Information
| ChEMBL ID | CHEMBL527654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBCWPRMBUXOZEF-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
216.2
MW (Da)
0.35
ALogP
3
HBA
3
HBD
83.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.22
EC50 2 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 8.22 | 8.22 | 6.0 | 2 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | Ki | 7.96 | 7.96 | 11.0 | 2 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 6.21 | 6.21 | 610.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | Ki | = | 6.0 | nM | 8.22 | Inhibition of human recombinant PARP1 | 19143569 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 6.0 | nM | 8.22 | Inhibition of PARP1 | 18541433 |
| Poly [ADP-ribose] polymerase 2 | Ki | = | 11.0 | nM | 7.96 | Inhibition of human recombinant PARP2 | 19143569 |
| Poly [ADP-ribose] polymerase 2 | Ki | = | 11.0 | nM | 7.96 | Inhibition of PARP2 | 18541433 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 610.0 | nM | 6.21 | Inhibition of PARP1 in human C41 cells | 19143569 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 610.0 | nM | 6.21 | Inhibition of PARP1 in human C41 cells | 18541433 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19143569 | 10.1021/jm801171j | Poly [ADP-ribose] polymerase 1 | 2 |
| 18541433 | 10.1016/j.bmc.2008.05.044 | Poly [ADP-ribose] polymerase 1 | 2 |
| 19143569 | 10.1021/jm801171j | Poly [ADP-ribose] polymerase 2 | 1 |
| 18541433 | 10.1016/j.bmc.2008.05.044 | Poly [ADP-ribose] polymerase 2 | 1 |
Data from ChEMBL 36 via Core Engine