Compound Detail
CHEMBL595018
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Basic Information
| ChEMBL ID | CHEMBL595018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOLFJVDCFAXDOZ-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
1.49
ALogP
3
HBA
1
HBD
62.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
EC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Protein mono-ADP-ribosyltransferase PARP3 CHEMBL5083 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
| Protein mono-ADP-ribosyltransferase PARP4 CHEMBL6142 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 706.9 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 38.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 51.0 | % | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| Vd | 3.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human PARP1 by scintillation proximity assay | 20015648 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of PARP2 | 20015648 |
| Protein mono-ADP-ribosyltransferase PARP3 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of PARP3 | 20015648 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 360.0 | nM | 6.44 | Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen perox... | 20015648 |
| Protein mono-ADP-ribosyltransferase PARP4 | IC50 | = | 440.0 | nM | 6.36 | Inhibition of VPARP | 20015648 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of Tankyrase 1 | 20015648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20015648 | 10.1016/j.bmcl.2009.12.002 | Rattus norvegicus | 5 |
| 20015648 | 10.1016/j.bmcl.2009.12.002 | Poly [ADP-ribose] polymerase 1 | 2 |
| 20015648 | 10.1016/j.bmcl.2009.12.002 | Liver microsomes | 1 |
| 20015648 | 10.1016/j.bmcl.2009.12.002 | ADMET | 1 |
| 20015648 | 10.1016/j.bmcl.2009.12.002 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20015648 | 10.1016/j.bmcl.2009.12.002 | Poly [ADP-ribose] polymerase 2 | 1 |
| 20015648 | 10.1016/j.bmcl.2009.12.002 | Protein mono-ADP-ribosyltransferase PARP3 | 1 |
| 20015648 | 10.1016/j.bmcl.2009.12.002 | Protein mono-ADP-ribosyltransferase PARP4 | 1 |
| 20015648 | 10.1016/j.bmcl.2009.12.002 | Poly [ADP-ribose] polymerase tankyrase-1 | 1 |
Data from ChEMBL 36 via Core Engine