Compound Detail
CHEMBL594599
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 | CHEMBL594599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJLXOYXODZFEFN-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
1.86
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.57
IC50 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 83.0 | nM | 7.08 | Inhibition of human PARP1 by scintillation proximity assay | 20015648 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 2700.0 | nM | 5.57 | Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen perox... | 20015648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20015648 | 10.1016/j.bmcl.2009.12.002 | Poly [ADP-ribose] polymerase 1 | 2 |
Data from ChEMBL 36 via Core Engine