Compound Detail
CHEMBL4455686
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CCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3Cl)CCC(F)(F)CC2)CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL4455686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUFYYZXGFRBXPS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4597908 |
| Active Moiety | CHEMBL4597908 |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.4
MW (Da)
3.64
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 1 CHEMBL2337 | IC50 | 7.44 | 7.44 | 36.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 37.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 27.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 1 | IC50 | = | 36.4 | nM | 7.44 | Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in... | 27559615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27559615 | 10.1021/acs.jmedchem.6b00914 | ADMET | 2 |
| 27559615 | 10.1021/acs.jmedchem.6b00914 | Sodium- and chloride-dependent glycine transporter 1 | 1 |
| 27559615 | 10.1021/acs.jmedchem.6b00914 | Sodium- and chloride-dependent glycine transporter 2 | 1 |
Data from ChEMBL 36 via Core Engine