Compound Detail
CHEMBL1738716
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CC1=C(C(=O)OCCO)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1738716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XERLAFZWYABQAT-LJQANCHMSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
18
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
3.66
ALogP
5
HBA
2
HBD
102.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.56 | 6.56 | 276.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 43.0 | % | Rattus norvegicus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 4.3 | nM | 8.37 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measu... | 26083237 |
| Unchecked | IC50 | = | 276.0 | nM | 6.56 | Inhibition of rat neutrophil elastase using MeOSuc-AAPV-MCA as substrate measure... | 26083237 |
| Cytochrome P450 2C9 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substr... | 26083237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | HEK-293T | 7 |
| 26083237 | 10.1002/cmdc.201500131 | ADMET | 5 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 3 |
| - | 10.6019/CHEMBL5308504 | Fibroblast growth factor receptor 3 | 1 |
| 26083237 | 10.1002/cmdc.201500131 | Unchecked | 1 |
| 26083237 | 10.1002/cmdc.201500131 | Cytochrome P450 3A4 | 1 |
| 26083237 | 10.1002/cmdc.201500131 | Cytochrome P450 2C9 | 1 |
| 26083237 | 10.1002/cmdc.201500131 | Neutrophil elastase | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5308504 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5308504 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5303304 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine