Compound Detail
CHEMBL4518537
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CCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
Basic Information
| ChEMBL ID | CHEMBL4518537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYQOFJMYFTVXSE-ODOYRXLASA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
1.60
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.83
Ki 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 CHEMBL5845 | Ki | 7.04 | 7.04 | 91.0 | 1 |
| Glycine receptor (alpha-1/beta) CHEMBL2363052 | IC50 | 6.83 | 6.05 | 147.0 | 3 |
| Glycine receptor subunit alpha-1 CHEMBL5845 | IC50 | 6.76 | 6.3533 | 173.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31385511 | 10.1021/acs.jnatprod.9b00180 | Glycine receptor subunit alpha-1 | 4 |
| 31385511 | 10.1021/acs.jnatprod.9b00180 | Glycine receptor (alpha-1/beta) | 3 |
Data from ChEMBL 36 via Core Engine