Compound Detail
CHEMBL1329044
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 | CHEMBL1329044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPJVKKPTQCQECT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
218.3
MW (Da)
1.15
ALogP
2
HBA
1
HBD
63.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.08
IC50 1 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Kd | 7.08 | 7.08 | 84.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | Kd | 6.38 | 6.38 | 422.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.94 | 5.94 | 1140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | Kd | = | 84.0 | nM | 7.08 | Binding affinity to full length recombinant human PARP-1 by fluorescence polariz... | 26222319 |
| Poly [ADP-ribose] polymerase 2 | Kd | = | 422.0 | nM | 6.38 | Binding affinity to full length recombinant human PARP-2 by fluorescence polariz... | 26222319 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1140.0 | nM | 5.94 | Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PA... | 26222319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26222319 | 10.1021/acs.jmedchem.5b00680 | Poly [ADP-ribose] polymerase 1 | 2 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | Poly [ADP-ribose] polymerase 2 | 1 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine