Compound Detail
CHEMBL4089840
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Basic Information
| ChEMBL ID | CHEMBL4089840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJWMRRNGWSITSQ-UHFFFAOYSA-N |
8
Targets
15
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
2.79
ALogP
3
HBA
1
HBD
59.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 15 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.0 | 6.8933 | 100.0 | 3 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 6.0 | 5.985 | 1000.0 | 2 |
| Protein mono-ADP-ribosyltransferase PARP3 CHEMBL5083 | IC50 | 5.89 | 5.89 | 1288.2 | 2 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 5.51 | 5.51 | 3090.3 | 2 |
| Protein mono-ADP-ribosyltransferase PARP14 CHEMBL2176777 | IC50 | 5.24 | 5.24 | 5700.0 | 2 |
| Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708 | IC50 | 5.15 | 5.15 | 7079.5 | 2 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 4.69 | 4.69 | 20500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33691794 | 10.1186/s13148-021-01037-1 | A549 | 4 |
| 28001384 | 10.1021/acs.jmedchem.6b00990 | Protein mono-ADP-ribosyltransferase PARP3 | 2 |
| 28001384 | 10.1021/acs.jmedchem.6b00990 | Poly [ADP-ribose] polymerase 1 | 2 |
| 28001384 | 10.1021/acs.jmedchem.6b00990 | Poly [ADP-ribose] polymerase 2 | 2 |
| 28001384 | 10.1021/acs.jmedchem.6b00990 | Protein mono-ADP-ribosyltransferase PARP14 | 2 |
| 28001384 | 10.1021/acs.jmedchem.6b00990 | Protein mono-ADP-ribosyltransferase PARP10 | 2 |
| 28001384 | 10.1021/acs.jmedchem.6b00990 | Poly [ADP-ribose] polymerase tankyrase-1 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 34998039 | 10.1016/j.ejmech.2021.114094 | Poly [ADP-ribose] polymerase 1 | 1 |
| 34998039 | 10.1016/j.ejmech.2021.114094 | Rho-associated protein kinase 1 | 1 |
| 34998039 | 10.1016/j.ejmech.2021.114094 | Rho-associated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine