Compound Detail
CHEMBL4104503
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Basic Information
| ChEMBL ID | CHEMBL4104503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYJYZOJIOGICFK-KTKRTIGZSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
2.76
ALogP
3
HBA
2
HBD
92.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.64 | 6.635 | 230.0 | 2 |
| Protein mono-ADP-ribosyltransferase PARP14 CHEMBL2176777 | IC50 | 6.35 | 6.35 | 446.7 | 2 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 5.32 | 5.32 | 4786.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of recombinant human full length His6-tagged PARP1 expressed in Esche... | 28495083 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 234.42 | nM | 6.63 | Inhibition of recombinant human full length His6-tagged PARP1 expressed in Esche... | 28495083 |
| Protein mono-ADP-ribosyltransferase PARP14 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to... | 28495083 |
| Protein mono-ADP-ribosyltransferase PARP14 | IC50 | = | 446.68 | nM | 6.35 | Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to... | 28495083 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of recombinant human His6-tagged PARP5a catalytic domain (1091 to 132... | 28495083 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 4786.3 | nM | 5.32 | Inhibition of recombinant human His6-tagged PARP5a catalytic domain (1091 to 132... | 28495083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28495083 | 10.1016/j.bmcl.2017.04.089 | Protein mono-ADP-ribosyltransferase PARP14 | 2 |
| 28495083 | 10.1016/j.bmcl.2017.04.089 | Poly [ADP-ribose] polymerase 1 | 2 |
| 28495083 | 10.1016/j.bmcl.2017.04.089 | Poly [ADP-ribose] polymerase tankyrase-1 | 2 |
| 28495083 | 10.1016/j.bmcl.2017.04.089 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine