Compound Detail
CHEMBL569195
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Basic Information
| ChEMBL ID | CHEMBL569195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCTUBJYYTJDPNN-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
305.3
MW (Da)
2.38
ALogP
5
HBA
2
HBD
110.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.43
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 8.43 | 8.43 | 3.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 915.9 | ng.hr.mL-1 | Mus musculus |
| AUC | 1221.2 | ng.hr.mL-1 | Mus musculus |
| CL | 55.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2700.0 | nM | Mus musculus |
| F | 41.0 | % | Mus musculus |
| T1/2 | 0.36 | hr | Mus musculus |
| Vd | 1.7 | 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 1 | Ki | = | 1.0 | nM | 9.0 | Inhibition of PARP1 by scintillation counting | 19888760 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 3.7 | nM | 8.43 | Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay | 19888760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19888760 | 10.1021/jm900697r | Mus musculus | 7 |
| 19888760 | 10.1021/jm900697r | B16-F10 | 6 |
| 19888760 | 10.1021/jm900697r | Poly [ADP-ribose] polymerase 1 | 2 |
Data from ChEMBL 36 via Core Engine