Compound Detail
CHEMBL577549
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Basic Information
| ChEMBL ID | CHEMBL577549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNSYYJLSJTUZMP-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
3.39
ALogP
3
HBA
2
HBD
84.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
EC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 8.7 | 8.605 | 2.0 | 2 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 7.92 | 7.92 | 12.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 295.49 | ng.hr.mL-1 | Mus musculus |
| AUC | 440.09 | ng.hr.mL-1 | Mus musculus |
| CL | 166.67 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 760.0 | nM | Mus musculus |
| F | 44.0 | % | Mus musculus |
| T1/2 | 0.4 | hr | Mus musculus |
| Vd | 5.9 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 | Ki | = | 1.0 | nM | 9.0 | Inhibition of PARP2 by top count scintillation counting | 20337371 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 2.0 | nM | 8.7 | Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting | 20337371 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 3.1 | nM | 8.51 | Inhibition of PARP1 by scintillation counting | 19888760 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 12.0 | nM | 7.92 | Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay | 19888760 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 12.0 | nM | 7.92 | Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining | 20337371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19888760 | 10.1021/jm900697r | Mus musculus | 7 |
| 19888760 | 10.1021/jm900697r | Poly [ADP-ribose] polymerase 1 | 2 |
| 20337371 | 10.1021/jm901775y | Poly [ADP-ribose] polymerase 1 | 2 |
| 20337371 | 10.1021/jm901775y | Poly [ADP-ribose] polymerase 2 | 1 |
Data from ChEMBL 36 via Core Engine