Compound Detail
CHEMBL452800
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Basic Information
| ChEMBL ID | CHEMBL452800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXSIHXHEHABEJX-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
21
PK Parameters
10
Publications
0
Known Names
Molecular Properties
286.4
MW (Da)
2.25
ALogP
3
HBA
2
HBD
75.0
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.3
EC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 8.52 | 8.52 | 3.0 | 2 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 8.1 | 8.1 | 8.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1200.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 700.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3700.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 700.0 | ng.hr.mL-1 | Macaca mulatta |
| CL | 33.33 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 88.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 48.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1396.75 | nM | Mus musculus |
| Cmax | 2793.49 | nM | Rattus norvegicus |
| Cmax | 3491.86 | nM | Canis lupus familiaris |
| Cmax | 698.37 | nM | Macaca mulatta |
| F | 63.0 | % | Mus musculus |
| F | 48.0 | % | Rattus norvegicus |
| F | 82.0 | % | Canis lupus familiaris |
| F | 32.0 | % | Macaca mulatta |
| T1/2 | 1.2 | hr | Mus musculus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
| T1/2 | 2.7 | hr | Canis lupus familiaris |
| T1/2 | 1.7 | hr | Macaca mulatta |
| T1/2 | 1.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 3.0 | nM | 8.52 | Inhibition of PARP1 in human C41 cells | 18541433 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 3.0 | nM | 8.52 | Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay | 19888760 |
| Poly [ADP-ribose] polymerase 2 | Ki | = | 5.0 | nM | 8.3 | Inhibition of PARP2 | 18541433 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 8.0 | nM | 8.1 | Inhibition of PARP1 | 18541433 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 8.0 | nM | 8.1 | Inhibition of PARP1 by scintillation counting | 19888760 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 8.0 | nM | 8.1 | Inhibition of PARP1 (unknown origin) | 32717529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18541433 | 10.1016/j.bmc.2008.05.044 | Mus musculus | 7 |
| 18541433 | 10.1016/j.bmc.2008.05.044 | Rattus norvegicus | 6 |
| 18541433 | 10.1016/j.bmc.2008.05.044 | Canis familiaris | 6 |
| 18541433 | 10.1016/j.bmc.2008.05.044 | Rhesus monkey | 6 |
| 18541433 | 10.1016/j.bmc.2008.05.044 | Poly [ADP-ribose] polymerase 1 | 2 |
| 19888760 | 10.1021/jm900697r | Poly [ADP-ribose] polymerase 1 | 2 |
| 18541433 | 10.1016/j.bmc.2008.05.044 | No relevant target | 1 |
| 18541433 | 10.1016/j.bmc.2008.05.044 | Plasma | 1 |
| 18541433 | 10.1016/j.bmc.2008.05.044 | Poly [ADP-ribose] polymerase 2 | 1 |
| 32717529 | 10.1016/j.ejmech.2020.112570 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine