Compound Detail
CHEMBL4587165
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Basic Information
| ChEMBL ID | CHEMBL4587165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKGLCXGRZULZOA-VZVPTEFRSA-N |
| Parent Compound | CHEMBL4595607 |
| Active Moiety | CHEMBL4595607 |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
410.6
MW (Da)
5.72
ALogP
3
HBA
3
HBD
92.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 2 CHEMBL3060 | IC50 | 7.59 | 7.59 | 25.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 17.03 | hr | Homo sapiens |
| T1/2 | 1.433 | hr | Rattus norvegicus |
| T1/2 | 3.75 | hr | Homo sapiens |
| T1/2 | 0.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 2 | IC50 | = | 25.5 | nM | 7.59 | Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes asses... | 30714733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30714733 | 10.1021/acs.jmedchem.8b01775 | ADMET | 8 |
| 30714733 | 10.1021/acs.jmedchem.8b01775 | Sodium- and chloride-dependent glycine transporter 2 | 5 |
| 30714733 | 10.1021/acs.jmedchem.8b01775 | Sodium- and chloride-dependent glycine transporter 1 | 3 |
Data from ChEMBL 36 via Core Engine