Compound Detail
CHEMBL435666
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COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCCC3)c1Cl)C2=O
Basic Information
| ChEMBL ID | CHEMBL435666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNEMJKVIPGXKPZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
571.5
MW (Da)
4.56
ALogP
8
HBA
0
HBD
102.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 10.85 | 10.85 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 568.7 | nM | Canis lupus familiaris |
| T1/2 | 1.833 | hr | Homo sapiens |
| T1/2 | 3.633 | hr | Homo sapiens |
| T1/2 | 1.833 | hr | Homo sapiens |
| T1/2 | 7.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 0.014 | nM | 10.85 | Potency of inhibition against human leukocyte elastase (HLE) expressed as an app... | 7877139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7877139 | 10.1021/jm00005a001 | Canis familiaris | 4 |
| 7877139 | 10.1021/jm00005a001 | Homo sapiens | 3 |
| 7877139 | 10.1021/jm00005a001 | Neutrophil elastase | 1 |
| 7877139 | 10.1021/jm00005a001 | Cricetinae gen. sp. | 1 |
Data from ChEMBL 36 via Core Engine