Compound Detail
CHEMBL3219283
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Basic Information
| ChEMBL ID | CHEMBL3219283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUZXFEFLTIBJAB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3301716 |
| Active Moiety | CHEMBL3301716 |
3
Targets
5
Activities
2
Assay Types
8
PK Parameters
15
Publications
0
Known Names
Molecular Properties
274.4
MW (Da)
2.51
ALogP
4
HBA
2
HBD
56.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
EC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL2794 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Cortical neurone CHEMBL5314314 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1680.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.069 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 678.0 | nM | Rattus norvegicus |
| Fu | 0.13 | - | Rattus norvegicus |
| T1/2 | 0.05 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| Vd | 2.1 | 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 | EC50 | = | 14.0 | nM | 7.85 | Inhibition of human PARP1 in HEK293 cells assessed as prevention of in MNNG-indu... | - |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of human recombinant PARP1 by fluorescence based multiwell assay | - |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of mouse recombinant PARP2 assessed as radioactivity incorporated fro... | - |
| Cortical neurone | EC50 | = | 300.0 | nM | 6.52 | Neuroprotective activity in mouse mixed cortical cells assessed as reduction in ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00021G | Rattus norvegicus | 8 |
| - | 10.1039/C1MD00021G | Poly [ADP-ribose] polymerase 1 | 2 |
| - | 10.1039/C1MD00021G | No relevant target | 2 |
| - | 10.1039/C1MD00021G | Liver microsome | 2 |
| - | 10.1039/C1MD00021G | Hepatocyte | 2 |
| - | 10.1039/C1MD00021G | Brain | 2 |
| - | 10.1039/C1MD00021G | Poly [ADP-ribose] polymerase 2 | 1 |
| - | 10.1039/C1MD00021G | Poly [ADP-ribose] polymerase tankyrase-1 | 1 |
| - | 10.1039/C1MD00021G | Cortical neurone | 1 |
| - | 10.1039/C1MD00021G | Cytochrome P450 3A4 | 1 |
| - | 10.1039/C1MD00021G | Cytochrome P450 2D6 | 1 |
| - | 10.1039/C1MD00021G | Cytochrome P450 2C9 | 1 |
| - | 10.1039/C1MD00021G | Nucleic Acid | 1 |
| - | 10.1039/C1MD00021G | Molecular identity unknown | 1 |
| - | 10.1039/C1MD00021G | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine