Compound Detail
CHEMBL1277767
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COc1cccc(N2CCN(Cc3c4c(=O)n(-c5ccccc5Cl)[nH]c4cc(=O)n3C)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL1277767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHGJTVIQXZDFDQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.0
MW (Da)
3.00
ALogP
7
HBA
1
HBD
75.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NADPH oxidase 4 CHEMBL1250375 | Ki | 7.19 | 7.19 | 65.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 121.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 57.9 | 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 | = | 65.0 | nM | 7.19 | 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 |
Data from ChEMBL 36 via Core Engine