Compound Detail
CHEMBL114992
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COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)C2=O
Basic Information
| ChEMBL ID | CHEMBL114992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGROLWZEYXFDEB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
22
PK Parameters
9
Publications
0
Known Names
Molecular Properties
587.5
MW (Da)
3.80
ALogP
9
HBA
0
HBD
111.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 10.89 | 10.89 | 0.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 800.03 | nM | - |
| Cmax | 2042.62 | nM | Canis lupus familiaris |
| F | 3.0 | % | Cricetinae |
| F | 1.0 | % | Simiiformes |
| F | 1.0 | % | Rattus norvegicus |
| F | 21.0 | % | Canis lupus familiaris |
| T1/2 | 0.6 | hr | Homo sapiens |
| T1/2 | 2.833 | hr | Homo sapiens |
| T1/2 | 0.6217 | hr | Homo sapiens |
| T1/2 | 2.283 | hr | Canis lupus familiaris |
| T1/2 | 0.02167 | hr | Cricetinae |
| T1/2 | 0.08333 | hr | Cricetinae |
| T1/2 | 4.317 | hr | Cricetinae |
| T1/2 | 0.5383 | hr | Simiiformes |
| T1/2 | 0.04833 | hr | Simiiformes |
| T1/2 | 0.9533 | hr | Simiiformes |
| T1/2 | 1.013 | hr | Rattus norvegicus |
| T1/2 | 0.2067 | hr | Rattus norvegicus |
| T1/2 | 0.1 | hr | Rattus norvegicus |
| T1/2 | 6.567 | hr | Canis lupus familiaris |
| T1/2 | 0.5033 | hr | Canis lupus familiaris |
| T1/2 | 1.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 0.013 | nM | 10.89 | Binding affinity against Elastase. | 10669559 |
| Neutrophil elastase | Ki | = | 0.013 | nM | 10.89 | 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 | 8 |
| 7877139 | 10.1021/jm00005a001 | Hamster | 4 |
| 7877139 | 10.1021/jm00005a001 | ADMET | 4 |
| 7877139 | 10.1021/jm00005a001 | Rattus norvegicus | 4 |
| 7877139 | 10.1021/jm00005a001 | Homo sapiens | 3 |
| 10669559 | 10.1021/jm990412m | Neutrophil elastase | 1 |
| 10669559 | 10.1021/jm990412m | ADMET | 1 |
| 7877139 | 10.1021/jm00005a001 | Neutrophil elastase | 1 |
| 7877139 | 10.1021/jm00005a001 | Cricetinae gen. sp. | 1 |
Data from ChEMBL 36 via Core Engine