Compound Detail
CHEMBL3606003
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Basic Information
| ChEMBL ID | CHEMBL3606003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRVLKKDUPMXUNN-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
3.42
ALogP
3
HBA
1
HBD
66.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.52
Kd 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Kd | 7.34 | 7.34 | 46.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3740 | Kd | 7.3 | 7.3 | 50.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3740 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | Kd | = | 46.0 | nM | 7.34 | Binding affinity to full length recombinant human PARP-1 by fluorescence polariz... | 26222319 |
| Poly [ADP-ribose] polymerase 1 | Kd | = | 50.0 | nM | 7.3 | Biochemical Assay: The assay is based on the use of a probe of formula (IP) that... | - |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PA... | 26222319 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 3000.0 | nM | 5.52 | Biochemical Assay: Affinity evaluation of the tested compounds and their selecti... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26222319 | 10.1021/acs.jmedchem.5b00680 | Poly [ADP-ribose] polymerase 1 | 2 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | Poly [ADP-ribose] polymerase 2 | 1 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine