Compound Detail
CHEMBL5592631
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Basic Information
| ChEMBL ID | CHEMBL5592631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSICEIFWMLSUPK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
306.3
MW (Da)
4.86
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.13 | 7.13 | 74.6 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| Ishikawa CHEMBL614649 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Triosephosphate isomerase CHEMBL4880 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 74.6 | nM | 7.13 | Inhibition of PARP1 (unknown origin) | 38823265 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 109.0 | nM | 6.96 | Inhibition of PARP2 (unknown origin) | 38823265 |
| Ishikawa | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human Ishikawa cells assessed as reduction in... | 38823265 |
| Triosephosphate isomerase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of TPI (unknown origin) | 38823265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38823265 | 10.1016/j.ejmech.2024.116543 | Triosephosphate isomerase | 1 |
| 38823265 | 10.1016/j.ejmech.2024.116543 | Poly [ADP-ribose] polymerase 1 | 1 |
| 38823265 | 10.1016/j.ejmech.2024.116543 | Poly [ADP-ribose] polymerase 2 | 1 |
| 38823265 | 10.1016/j.ejmech.2024.116543 | Ishikawa | 1 |
Data from ChEMBL 36 via Core Engine