Compound Detail
CHEMBL1927157
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Basic Information
| ChEMBL ID | CHEMBL1927157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGFASMLKXQVMSA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1962590 |
| Active Moiety | CHEMBL1962590 |
4
Targets
4
Activities
1
Assay Types
11
PK Parameters
9
Publications
0
Known Names
Molecular Properties
421.9
MW (Da)
2.93
ALogP
6
HBA
1
HBD
75.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NADPH oxidase 4 CHEMBL1250375 | Ki | 7.17 | 7.17 | 67.0 | 1 |
| NADPH oxidase 1 CHEMBL1287628 | Ki | 6.95 | 6.95 | 113.0 | 1 |
| NADPH oxidase 5 CHEMBL1926497 | Ki | 6.26 | 6.26 | 543.0 | 1 |
| Cytochrome b-245 heavy chain CHEMBL1287627 | Ki | 5.94 | 5.94 | 1140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11819.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9901.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 51743.35 | nM | Rattus norvegicus |
| Cmax | 26784.23 | nM | Rattus norvegicus |
| F | 42.0 | % | Rattus norvegicus |
| Fu | 0.026 | - | Rattus norvegicus |
| T1/2 | 5.62 | hr | Rattus norvegicus |
| T1/2 | 3.63 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NADPH oxidase 4 | Ki | = | 67.0 | nM | 7.17 | Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing te... | 22041175 |
| NADPH oxidase 1 | Ki | = | 113.0 | nM | 6.95 | Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing te... | 22041175 |
| NADPH oxidase 5 | Ki | = | 543.0 | nM | 6.26 | Antagonist activity at human NOX5 assessed as inhibition of ROS production after... | 22041175 |
| Cytochrome b-245 heavy chain | Ki | = | 1140.0 | nM | 5.94 | Antagonist activity at human NOX2 in human polymorphonuclear cell membrane asses... | 22041175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22041175 | 10.1016/j.bmc.2011.10.016 | Rattus norvegicus | 11 |
| 22041175 | 10.1016/j.bmc.2011.10.016 | Liver microsomes | 2 |
| 22041175 | 10.1016/j.bmc.2011.10.016 | Caco-2 | 2 |
| 22041175 | 10.1016/j.bmc.2011.10.016 | NADPH oxidase 1 | 1 |
| 22041175 | 10.1016/j.bmc.2011.10.016 | Cytochrome b-245 heavy chain | 1 |
| 22041175 | 10.1016/j.bmc.2011.10.016 | NADPH oxidase 4 | 1 |
| 22041175 | 10.1016/j.bmc.2011.10.016 | NADPH oxidase 5 | 1 |
| 22041175 | 10.1016/j.bmc.2011.10.016 | No relevant target | 1 |
| 22041175 | 10.1016/j.bmc.2011.10.016 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine