Compound Detail
CHEMBL81831
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Basic Information
| ChEMBL ID | CHEMBL81831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIYMDYYTMPMPSL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
2.08
ALogP
4
HBA
2
HBD
78.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 8.06 | 8.06 | 8.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | Ki | = | 8.7 | nM | 8.06 | Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1) | 15109627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109627 | 10.1016/j.bmcl.2004.03.017 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine