Compound Detail
CHEMBL4226572
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CC1=C[C@@H](/C=C(\C)CCCC2=CCN(CC(=O)O)C2=O)[C@]2(OC(=O)C(C)(O)C2=O)[C@@H]2[C@@H](C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4226572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXAFFKJATWOSLM-VVFXBVGESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
2.81
ALogP
6
HBA
2
HBD
121.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-3 CHEMBL1075092 | EC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine receptor subunit alpha-3 | EC50 | = | 8500.0 | nM | 5.07 | Positive allosteric modulation of human GlyRalpha3 expressed in HEK293 cells ass... | 28876062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28876062 | 10.1021/acs.jmedchem.7b00956 | Glycine receptor subunit alpha-3 | 2 |
| 28876062 | 10.1021/acs.jmedchem.7b00956 | Glycine receptor subunit alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine