Compound Detail
CHEMBL5187899
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Basic Information
| ChEMBL ID | CHEMBL5187899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLWLFXINNNSDCN-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
2.72
ALogP
6
HBA
2
HBD
94.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.85 | 6.825 | 14.0 | 2 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 6.82 | 6.175 | 151.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of PARP-1 (unknown origin) | 36343904 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 151.0 | nM | 6.82 | Inhibition of PARP-2 (unknown origin) | 36343904 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1575.0 | nM | 5.8 | Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping ac... | 36343904 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 2976.0 | nM | 5.53 | Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping ac... | 36343904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36343904 | 10.1016/j.bmcl.2022.129046 | Poly [ADP-ribose] polymerase 1 | 2 |
| 36343904 | 10.1016/j.bmcl.2022.129046 | Poly [ADP-ribose] polymerase 2 | 2 |
Data from ChEMBL 36 via Core Engine