Compound Detail
CHEMBL542207
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Cl.O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL542207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUQWSOWKRTZJTO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL77287 |
| Active Moiety | CHEMBL77287 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
473.4
MW (Da)
5.55
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Ki 1 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL4054 | Ki | 6.36 | 6.36 | 440.0 | 1 |
| Sodium channel alpha subunits; brain (Types I, II, III) CHEMBL2095171 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 340.0 | nM | 6.47 | In vitro inhibition of [3H]GABA uptake in rat Hippocampal slices. | 1433224 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 440.0 | nM | 6.36 | In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GAB... | 10479278 |
| Sodium channel alpha subunits; brain (Types I, II, III) | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of veratridine-stimulated [14C]- guanidine influx into rat cortical s... | 1433224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1433224 | 10.1021/jm00100a032 | Rodentia sp. | 2 |
| 1433224 | 10.1021/jm00100a032 | Mus musculus | 2 |
| 1433224 | 10.1021/jm00100a032 | Rattus norvegicus | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 10479278 | 10.1021/jm981027k | Unchecked | 1 |
| 10479278 | 10.1021/jm981027k | GABA transporter | 1 |
| 10479278 | 10.1021/jm981027k | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 1433224 | 10.1021/jm00100a032 | Sodium channel alpha subunits; brain (Types I, II, III) | 1 |
Data from ChEMBL 36 via Core Engine