Compound Detail
CHEMBL4103909
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C#CCO/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 | CHEMBL4103909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RETKEJUHMKGUFW-FFQJLOJNSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
1.71
ALogP
5
HBA
0
HBD
54.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor (alpha-1/beta) CHEMBL2363052 | IC50 | 7.37 | 6.87 | 43.0 | 3 |
| Glycine receptor subunit alpha-1 CHEMBL5845 | IC50 | 7.29 | 7.2667 | 51.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine receptor (alpha-1/beta) | IC50 | = | 43.0 | nM | 7.37 | Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed... | 27966945 |
| Glycine receptor subunit alpha-1 | IC50 | = | 51.29 | nM | 7.29 | Antagonist activity at recombinant human glycine receptor alpha 1 expressed in h... | 27966945 |
| Glycine receptor subunit alpha-1 | IC50 | = | 52.0 | nM | 7.28 | Antagonist activity at recombinant human glycine receptor alpha 1 expressed in h... | 27966945 |
| Glycine receptor subunit alpha-1 | IC50 | = | 59.0 | nM | 7.23 | Antagonist activity at recombinant human glycine receptor alpha 1 expressed in H... | 27966945 |
| Glycine receptor (alpha-1/beta) | IC50 | = | 240.0 | nM | 6.62 | Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed... | 27966945 |
| Glycine receptor (alpha-1/beta) | IC50 | = | 239.88 | nM | 6.62 | Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed... | 27966945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27966945 | 10.1021/acs.jnatprod.6b00479 | Glycine receptor (alpha-1/beta) | 3 |
| 27966945 | 10.1021/acs.jnatprod.6b00479 | Glycine receptor subunit alpha-1 | 3 |
Data from ChEMBL 36 via Core Engine