Compound Detail
CHEMBL2323226
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Basic Information
| ChEMBL ID | CHEMBL2323226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSPSNGRGTPWRHB-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
3.98
ALogP
4
HBA
1
HBD
83.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PARP 1, 2 and 3 CHEMBL3390820 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.46 | 5.46 | 3460.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 980.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 127.83 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 255.81 | nM | Rattus norvegicus |
| F | 10.0 | % | Rattus norvegicus |
| T1/2 | 1.11 | hr | Rattus norvegicus |
| Tmax | 0.44 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PARP 1, 2 and 3 | IC50 | = | 0.49 | nM | 9.31 | Inhibition of PARP1/PARP2 in human SKOV3 cells assessed as reduction in H2O2-ind... | 23473053 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 3460.0 | nM | 5.46 | Inhibition of human recombinant PARP1 after 1 hr by ELISA | 23473053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23473053 | 10.1021/jm301825t | Rattus norvegicus | 7 |
| 23473053 | 10.1021/jm301825t | Poly [ADP-ribose] polymerase 1 | 4 |
| 23473053 | 10.1021/jm301825t | ADMET | 4 |
| 23473053 | 10.1021/jm301825t | SK-OV-3 | 3 |
| 23473053 | 10.1021/jm301825t | PARP 1, 2 and 3 | 1 |
| 23473053 | 10.1021/jm301825t | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23473053 | 10.1021/jm301825t | V79 | 1 |
| 37567056 | 10.1016/j.ejmech.2023.115709 | Poly [ADP-ribose] polymerase 1 | 1 |
| 37567056 | 10.1016/j.ejmech.2023.115709 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine