Compound Detail
CHEMBL453060
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Basic Information
| ChEMBL ID | CHEMBL453060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXNHZOTZEGGBEB-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
2.69
ALogP
3
HBA
2
HBD
75.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.22
Ki 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1300.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2093.18 | nM | Mus musculus |
| F | 89.0 | % | Mus musculus |
| T1/2 | 0.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 6.0 | nM | 8.22 | Inhibition of PARP1 in human C41 cells | 18541433 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 9.0 | nM | 8.05 | Inhibition of PARP1 | 18541433 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18541433 | 10.1016/j.bmc.2008.05.044 | Mus musculus | 4 |
| 18541433 | 10.1016/j.bmc.2008.05.044 | Poly [ADP-ribose] polymerase 1 | 2 |
Data from ChEMBL 36 via Core Engine