Compound Detail
CHEMBL4211012
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C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4211012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXIIKZDPYZUXDM-ZDUSSCGKSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
3.90
ALogP
6
HBA
0
HBD
81.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 1 CHEMBL4556 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Sodium- and chloride-dependent glycine transporter 1 CHEMBL2337 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.056 | - | Rattus norvegicus |
| Fu | 0.013 | - | 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 | = | 4.0 | nM | 8.4 | Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14... | 29886732 |
| Sodium- and chloride-dependent glycine transporter 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as red... | 29886732 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29886732 | 10.1021/acs.jmedchem.8b00372 | ADMET | 11 |
| 29886732 | 10.1021/acs.jmedchem.8b00372 | Sodium- and chloride-dependent glycine transporter 1 | 2 |
| 29886732 | 10.1021/acs.jmedchem.8b00372 | Rattus norvegicus | 2 |
| 29886732 | 10.1021/acs.jmedchem.8b00372 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29886732 | 10.1021/acs.jmedchem.8b00372 | Sodium- and chloride-dependent glycine transporter 2 | 1 |
| 29886732 | 10.1021/acs.jmedchem.8b00372 | Cytochrome P450 1A2 | 1 |
| 29886732 | 10.1021/acs.jmedchem.8b00372 | Cytochrome P450 2C9 | 1 |
| 29886732 | 10.1021/acs.jmedchem.8b00372 | Cytochrome P450 2C19 | 1 |
| 29886732 | 10.1021/acs.jmedchem.8b00372 | Cytochrome P450 2D6 | 1 |
| 29886732 | 10.1021/acs.jmedchem.8b00372 | Cytochrome P450 3A4 | 1 |
| 29886732 | 10.1021/acs.jmedchem.8b00372 | Cytochrome P450 3A5 | 1 |
| 29886732 | 10.1021/acs.jmedchem.8b00372 | No relevant target | 1 |
| 29886732 | 10.1021/acs.jmedchem.8b00372 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine