Compound Detail
CHEMBL3922789
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Basic Information
| ChEMBL ID | CHEMBL3922789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFCYAFSJOZTJKT-UHFFFAOYSA-N |
4
Targets
11
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
1.37
ALogP
3
HBA
2
HBD
77.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 9.52
EC50 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.48 | 8.48 | 3.3 | 2 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 8.17 | 8.17 | 6.8 | 1 |
| Protein mono-ADP-ribosyltransferase PARP3 CHEMBL5083 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 114.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 250.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 0.3 | nM | 9.52 | PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... | - |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 3.3 | nM | 8.48 | PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... | - |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 3.3 | nM | 8.48 | Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... | 33264017 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 6.8 | nM | 8.17 | Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... | 33264017 |
| Protein mono-ADP-ribosyltransferase PARP3 | IC50 | = | 180.0 | nM | 6.75 | PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... | - |
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were conducted using commerc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33264017 | 10.1021/acs.jmedchem.0c01346 | ADMET | 2 |
| 33264017 | 10.1021/acs.jmedchem.0c01346 | Poly [ADP-ribose] polymerase 1 | 2 |
| 33264017 | 10.1021/acs.jmedchem.0c01346 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33264017 | 10.1021/acs.jmedchem.0c01346 | Poly [ADP-ribose] polymerase 2 | 1 |
Data from ChEMBL 36 via Core Engine