Compound Detail
CHEMBL1277852
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CN(Cc1ccccc1)Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccn(C)n1
Basic Information
| ChEMBL ID | CHEMBL1277852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHCHYYQOTUASPQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.0
MW (Da)
3.55
ALogP
7
HBA
1
HBD
80.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NADPH oxidase 4 CHEMBL1250375 | Ki | 7.33 | 7.33 | 47.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 74.1 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 24.8 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NADPH oxidase 4 | Ki | = | 47.0 | nM | 7.33 | Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as RO... | 20942471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20942471 | 10.1021/jm100773e | Liver microsomes | 2 |
| 20942471 | 10.1021/jm100773e | NADPH oxidase 4 | 1 |
| 20942471 | 10.1021/jm100773e | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine