Compound Detail
CHEMBL3606018
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Basic Information
| ChEMBL ID | CHEMBL3606018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYRWBJIRLVJAMX-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
11
PK Parameters
9
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
2.78
ALogP
3
HBA
1
HBD
66.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
Kd 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Kd | 7.8 | 7.8 | 15.7 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3740 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | Kd | 5.91 | 5.66 | 1219.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9926.67 | ng.hr.mL-1 | Mus musculus |
| AUC | 7926.24 | ng.hr.mL-1 | Mus musculus |
| CL | 7.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 17.1 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 6800.0 | nM | Mus musculus |
| Cmax | 3600.0 | nM | Mus musculus |
| F | 80.0 | % | Mus musculus |
| T1/2 | 2.8 | hr | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
| T1/2 | 0.028 | hr | Homo sapiens |
| T1/2 | 0.001167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | Kd | = | 15.7 | nM | 7.8 | Binding affinity to recombinant human HisGST-tagged PARP-1 catalytic domain by s... | 26222319 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PA... | 26222319 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 330.0 | nM | 6.48 | Biochemical Assay: Affinity evaluation of the tested compounds and their selecti... | - |
| NON-PROTEIN TARGET | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against BRCA1-deficient human MDA-MB-436 cells assessed as inhibiti... | 26222319 |
| Poly [ADP-ribose] polymerase 2 | Kd | = | 1219.0 | nM | 5.91 | Binding affinity to recombinant human HisGST-tagged PARP-2 catalytic domain by s... | 26222319 |
| Poly [ADP-ribose] polymerase 2 | Kd | = | 3937.0 | nM | 5.41 | 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 | 9 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | Poly [ADP-ribose] polymerase 1 | 4 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | Poly [ADP-ribose] polymerase 2 | 3 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | No relevant target | 3 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | Unchecked | 2 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | NON-PROTEIN TARGET | 2 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | ADMET | 1 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | Liver microsome | 1 |
| 26222319 | 10.1021/acs.jmedchem.5b00680 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine