Compound Detail
CHEMBL131719
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Basic Information
| ChEMBL ID | CHEMBL131719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOUGHMOSYJCJLE-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
2.03
ALogP
3
HBA
3
HBD
92.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.22
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 | 3 |
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 | In vitro inhibition against human full length PARP protein | 11063605 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 6.0 | nM | 8.22 | Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme | 15481984 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 6.0 | nM | 8.22 | Inhibition of human full length PARP1 expressed in baculovirus expression system | 32717529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11063605 | 10.1021/jm000950v | Poly [ADP-ribose] polymerase 1 | 1 |
| 15481984 | 10.1021/jm030513r | Poly [ADP-ribose] polymerase 1 | 1 |
| 32717529 | 10.1016/j.ejmech.2020.112570 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine