Compound Detail
CHEMBL2325503
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CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
Basic Information
| ChEMBL ID | CHEMBL2325503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIWVLHPKZNBSBE-OUKQBFOZSA-N |
4
Targets
12
Activities
1
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
530.0
MW (Da)
4.48
ALogP
10
HBA
0
HBD
140.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tankyrase 1/2 CHEMBL3038515 | IC50 | 8.35 | 7.828 | 4.5 | 5 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 7.6 | 7.2467 | 25.0 | 3 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 7.34 | 7.2733 | 46.0 | 3 |
| Sulfotransferase 2A1 CHEMBL2077 | IC50 | 6.0 | 6.0 | 1010.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14095.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 11193.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6750.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 8269.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2305.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1677.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 14061.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 11157.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6739.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 8254.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1854.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1423.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1234.83 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 418.68 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1234.83 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.167 | mL.min-1.kg-1 | Mus musculus |
| CL | 10.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 39.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 39.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4449.31 | nM | Mus musculus |
| Cmax | 1643.49 | nM | Mus musculus |
| Cmax | 1824.63 | nM | Mus musculus |
| Cmax | 871.75 | nM | Mus musculus |
| Cmax | 818.91 | nM | Mus musculus |
| Cmax | 5028.59 | nM | Mus musculus |
| Cmax | 230.0 | nM | Rattus norvegicus |
| Cmax | 230.0 | nM | Rattus norvegicus |
| F | 122.0 | % | Mus musculus |
| F | 133.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine