Compound Detail
CHEMBL4089150
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O=C1/C(=N/O)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
Basic Information
| ChEMBL ID | CHEMBL4089150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMOAVMXESDVBSR-SJOSXICLSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
1.53
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.1
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 CHEMBL5845 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Glycine receptor (alpha-1/beta) CHEMBL2363052 | IC50 | 7.1 | 6.8167 | 80.0 | 3 |
| Glycine receptor subunit alpha-1 CHEMBL5845 | IC50 | 7.09 | 7.0367 | 82.0 | 3 |
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 |
Data from ChEMBL 36 via Core Engine