Compound Detail
CHEMBL538776
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CC(C)c1cccc2c1C(=O)C(COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)S2(=O)=O.Cl
Basic Information
| ChEMBL ID | CHEMBL538776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWGUTEMBMQZAAW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1189457 |
| Active Moiety | CHEMBL1189457 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
591.5
MW (Da)
3.49
ALogP
8
HBA
0
HBD
118.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 11.0 | 11.0 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 0.01 | nM | 11.0 | In vitro inhibition constant of human leukocyte elastase. | 8064791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8064791 | 10.1021/jm00043a001 | Cricetinae gen. sp. | 3 |
| 8064791 | 10.1021/jm00043a001 | Neutrophil elastase | 2 |
Data from ChEMBL 36 via Core Engine