Compound Detail
CHEMBL4068867
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CCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
Basic Information
| ChEMBL ID | CHEMBL4068867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXMKQFHQYPQAND-FFQJLOJNSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
2.49
ALogP
5
HBA
0
HBD
54.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.96
Ki 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 CHEMBL5845 | IC50 | 6.96 | 6.9533 | 109.0 | 3 |
| Glycine receptor (alpha-1/beta) CHEMBL2363052 | IC50 | 6.94 | 6.6167 | 116.0 | 3 |
| Glycine receptor subunit alpha-1 CHEMBL5845 | Ki | 6.62 | 6.62 | 241.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27966945 | 10.1021/acs.jnatprod.6b00479 | Glycine receptor subunit alpha-1 | 4 |
| 27966945 | 10.1021/acs.jnatprod.6b00479 | Glycine receptor (alpha-1/beta) | 3 |
| 27966945 | 10.1021/acs.jnatprod.6b00479 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine