Compound Detail
CHEMBL445016
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Basic Information
| ChEMBL ID | CHEMBL445016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUJCKTUZCVMCML-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
2.77
ALogP
3
HBA
2
HBD
75.0
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.3
Ki 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 5.0 | nM | 8.3 | Inhibition of PARP1 in human C41 cells | 19143569 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 19.0 | nM | 7.72 | Inhibition of human recombinant PARP1 | 19143569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19143569 | 10.1021/jm801171j | Poly [ADP-ribose] polymerase 1 | 2 |
Data from ChEMBL 36 via Core Engine