Compound Detail
CHEMBL83916
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Basic Information
| ChEMBL ID | CHEMBL83916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAPQDNWAJYBPKY-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
280.3
MW (Da)
2.05
ALogP
3
HBA
3
HBD
83.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.49
EC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 8.49 | 8.445 | 3.2 | 2 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | Ki | = | 3.2 | nM | 8.49 | Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1) | 15109627 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 4.0 | nM | 8.4 | Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining | 20337371 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 4.0 | nM | 8.4 | Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting | 20337371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20337371 | 10.1021/jm901775y | Poly [ADP-ribose] polymerase 1 | 2 |
| 15109627 | 10.1016/j.bmcl.2004.03.017 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine