Compound Detail
CHEMBL450698
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Basic Information
| ChEMBL ID | CHEMBL450698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTUQOMWGZRVNBM-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
272.4
MW (Da)
1.86
ALogP
3
HBA
2
HBD
75.0
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.4
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 8.4 | 8.4 | 4.0 | 2 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 8.05 | 8.05 | 9.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 4.0 | nM | 8.4 | Inhibition of PARP1 in human C41 cells | 19143569 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 4.0 | nM | 8.4 | Inhibition of PARP1 in human C41 cells | 18541433 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 9.0 | nM | 8.05 | Inhibition of human recombinant PARP1 | 19143569 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 9.0 | nM | 8.05 | Inhibition of PARP1 | 18541433 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19143569 | 10.1021/jm801171j | Poly [ADP-ribose] polymerase 1 | 2 |
| 18541433 | 10.1016/j.bmc.2008.05.044 | Poly [ADP-ribose] polymerase 1 | 2 |
Data from ChEMBL 36 via Core Engine