Compound Detail
CHEMBL140865
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COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(Cc3ccccc3)C(=O)OC1C)C2=O
Basic Information
| ChEMBL ID | CHEMBL140865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMWAQNFPRMCHIQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
3.38
ALogP
7
HBA
0
HBD
99.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 10.8 | 10.8 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.817 | hr | Homo sapiens |
| T1/2 | 0.5833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 0.016 | nM | 10.8 | Potency of inhibition of human leukocyte elastase is expressed as apparent bindi... | 7473596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7473596 | 10.1021/jm00023a008 | Homo sapiens | 2 |
| 7473596 | 10.1021/jm00023a008 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine