Compound Detail
CHEMBL5174694
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Basic Information
| ChEMBL ID | CHEMBL5174694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTBPBWJIVQWNSL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
2.37
ALogP
4
HBA
3
HBD
71.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.81 | 8.81 | 1.5 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 8.18 | 8.18 | 6.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1.54 | nM | 8.81 | Inhibition of human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA | 34656898 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 6.68 | nM | 8.18 | Inhibition of human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA | 34656898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34656898 | 10.1016/j.ejmech.2021.113898 | Poly [ADP-ribose] polymerase 1 | 2 |
| 34656898 | 10.1016/j.ejmech.2021.113898 | Poly [ADP-ribose] polymerase 2 | 2 |
| 34656898 | 10.1016/j.ejmech.2021.113898 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine