Compound Detail
CHEMBL5401937
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Basic Information
| ChEMBL ID | CHEMBL5401937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLAHINFHXDROJP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.18
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 6.78 | 6.78 | 167.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human recombinant PARP-1 | 38088333 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 167.0 | nM | 6.78 | Inhibition of PARP-2 (unknown origin) | 38088333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38088333 | 10.1021/acs.jmedchem.3c00865 | Unchecked | 1 |
| 38088333 | 10.1021/acs.jmedchem.3c00865 | Poly [ADP-ribose] polymerase 2 | 1 |
| 38088333 | 10.1021/acs.jmedchem.3c00865 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine