Compound Detail
CHEMBL3911687
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Basic Information
| ChEMBL ID | CHEMBL3911687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHQFEYXRRZRKBA-UHFFFAOYSA-N |
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
271.3
MW (Da)
2.73
ALogP
2
HBA
2
HBD
57.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 8.28
EC50 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 8.77 | 8.77 | 1.7 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.28 | 8.28 | 5.2 | 2 |
| Protein mono-ADP-ribosyltransferase PARP3 CHEMBL5083 | IC50 | 6.87 | 6.87 | 136.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 6.69 | 6.69 | 203.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 1.7 | nM | 8.77 | Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... | 33264017 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 5.2 | nM | 8.28 | PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... | - |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 5.2 | nM | 8.28 | Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... | 33264017 |
| Protein mono-ADP-ribosyltransferase PARP3 | IC50 | = | 136.0 | nM | 6.87 | PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... | - |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 203.0 | nM | 6.69 | Tankyrase-2 Enzymatic Assay: Tankyrase-2 enzymatic assay was conducted using com... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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