Compound Detail
CHEMBL5180063
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Basic Information
| ChEMBL ID | CHEMBL5180063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKGAPIJDXHPECB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
2.43
ALogP
6
HBA
2
HBD
85.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.4 | 6.4 | 397.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 6.35 | 5.6 | 450.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 397.0 | nM | 6.4 | Inhibition of PARP-1 (unknown origin) | 36343904 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of PARP-2 (unknown origin) | 36343904 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 13990.0 | nM | 4.85 | 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