Compound Detail
CHEMBL571285
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL571285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFPIZUDTGKCWQL-UHFFFAOYSA-N |
3
Targets
7
Activities
3
Assay Types
7
PK Parameters
6
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 9.02
EC50 2 meas. best 8.05
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 9.02 | 9.01 | 0.9 | 2 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 8.05 | 8.05 | 9.0 | 2 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 345.79 | ng.hr.mL-1 | Mus musculus |
| AUC | 848.75 | ng.hr.mL-1 | Mus musculus |
| CL | 146.67 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2200.0 | nM | Mus musculus |
| F | 73.0 | % | Mus musculus |
| T1/2 | 0.58 | hr | Mus musculus |
| Vd | 7.3 | 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 | = | 0.95 | nM | 9.02 | Inhibition of PARP1 by scintillation counting | 19888760 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 1.0 | nM | 9.0 | Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting | 20337371 |
| Poly [ADP-ribose] polymerase 2 | Ki | = | 8.0 | nM | 8.1 | Inhibition of PARP2 by top count scintillation counting | 20337371 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 9.0 | nM | 8.05 | Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay | 19888760 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 9.0 | nM | 8.05 | Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining | 20337371 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated ... | 26088338 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincu... | 26088338 |
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 |
| 26088338 | 10.1016/j.bmc.2015.05.051 | Poly [ADP-ribose] polymerase 1 | 1 |
| 26088338 | 10.1016/j.bmc.2015.05.051 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine