Compound Detail
CHEMBL452112
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Basic Information
| ChEMBL ID | CHEMBL452112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHKQHTCGOMUFMJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
298.4
MW (Da)
2.55
ALogP
3
HBA
2
HBD
75.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL4664 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| WRL68 CHEMBL612587 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of rat liver PARP1 by scintillation counting | 19245212 |
| NON-PROTEIN TARGET | IC50 | = | 73.0 | nM | 7.14 | Antioxidant activity assessed as hydroxyl radical scavenging activity by fenton ... | 19245212 |
| WRL68 | IC50 | = | 95.0 | nM | 7.02 | Inhibition of H2O2-induced cell death in human WRL68 cells after 3 hrs by MTT as... | 19245212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19245212 | 10.1021/jm801476y | Poly [ADP-ribose] polymerase 1 | 1 |
| 19245212 | 10.1021/jm801476y | WRL68 | 1 |
| 19245212 | 10.1021/jm801476y | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine