Compound Detail
CHEMBL3605998
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Basic Information
| ChEMBL ID | CHEMBL3605998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHFNDPZJODGJTG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
2.71
ALogP
3
HBA
1
HBD
66.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Kd 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3740 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | Kd | 5.05 | 5.05 | 8991.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2980.37 | ng.hr.mL-1 | Mus musculus |
| AUC | 290.77 | ng.hr.mL-1 | Mus musculus |
| CL | 8.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 57.8 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 9700.0 | nM | Mus musculus |
| Cmax | 1100.0 | nM | Mus musculus |
| F | 15.0 | % | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PA... | 26222319 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 110.0 | nM | 6.96 | Biochemical Assay: Affinity evaluation of the tested compounds and their selecti... | - |
| Poly [ADP-ribose] polymerase 2 | Kd | = | 8991.0 | nM | 5.05 | Binding affinity to full length recombinant human PARP-2 by fluorescence polariz... | 26222319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26222319 | 10.1021/acs.jmedchem.5b00680 | Mus musculus | 8 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | No relevant target | 3 |
| 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 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | ADMET | 1 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine