Compound Detail
CHEMBL513759
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CC1(C)C(c2cccc(C(F)(F)F)c2)=C(c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1O
Basic Information
| ChEMBL ID | CHEMBL513759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAFNYMPDGMISHZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
4.85
ALogP
4
HBA
3
HBD
95.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.95 | 7.95 | 11.2 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL4664 | IC50 | 6.83 | 6.83 | 149.0 | 1 |
| WRL68 CHEMBL612587 | IC50 | 4.21 | 4.21 | 60920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 11.2 | nM | 7.95 | Antioxidant activity assessed as hydroxyl radical scavenging activity by fenton ... | 19245212 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 149.0 | nM | 6.83 | Inhibition of rat liver PARP1 by scintillation counting | 19245212 |
| WRL68 | IC50 | = | 60920.0 | nM | 4.21 | 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