Compound Detail
CHEMBL4593786
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Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4Cl)CCC(F)(F)CC3)CC2)nn1
Basic Information
| ChEMBL ID | CHEMBL4593786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBNSABFEIYHZNC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4595625 |
| Active Moiety | CHEMBL4595625 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
585.0
MW (Da)
3.17
ALogP
7
HBA
1
HBD
100.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 1 CHEMBL2337 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 1 | IC50 | = | 0.671 | nM | 9.17 | 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 | 31 |
| 27559615 | 10.1021/acs.jmedchem.6b00914 | Rattus norvegicus | 12 |
| 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 |
| 27559615 | 10.1021/acs.jmedchem.6b00914 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine