Compound Detail
CHEMBL497608
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Basic Information
| ChEMBL ID | CHEMBL497608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNAHVYVRKWKWKQ-ZDUSSCGKSA-N |
2
Targets
3
Activities
2
Assay Types
20
PK Parameters
10
Publications
0
Known Names
Molecular Properties
244.3
MW (Da)
1.26
ALogP
3
HBA
3
HBD
83.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
EC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1100.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1900.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1400.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 700.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 103.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 33.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 23.33 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 3274.66 | nM | Mus musculus |
| Cmax | 2456.0 | nM | Rattus norvegicus |
| Cmax | 2046.66 | nM | Canis lupus familiaris |
| Cmax | 818.67 | nM | Macaca fascicularis |
| F | 66.0 | % | Mus musculus |
| F | 72.0 | % | Rattus norvegicus |
| F | 48.0 | % | Canis lupus familiaris |
| F | 39.0 | % | Macaca fascicularis |
| T1/2 | 1.2 | hr | Mus musculus |
| T1/2 | 2.4 | hr | Rattus norvegicus |
| T1/2 | 2.2 | hr | Canis lupus familiaris |
| T1/2 | 1.5 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 | Ki | = | 2.0 | nM | 8.7 | Inhibition of human recombinant PARP2 | 19143569 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 3.0 | nM | 8.52 | Inhibition of PARP1 in human C41 cells | 19143569 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 5.0 | nM | 8.3 | Inhibition of human recombinant PARP1 | 19143569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19143569 | 10.1021/jm801171j | Mus musculus | 6 |
| 19143569 | 10.1021/jm801171j | Rattus norvegicus | 6 |
| 19143569 | 10.1021/jm801171j | Canis familiaris | 6 |
| 19143569 | 10.1021/jm801171j | Cynomolgus monkey | 6 |
| 19143569 | 10.1021/jm801171j | Poly [ADP-ribose] polymerase 1 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 19143569 | 10.1021/jm801171j | Poly [ADP-ribose] polymerase 2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine