Compound Detail
CHEMBL4447664
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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 | CHEMBL4447664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHGQHKSZUGARHU-VJTNSULXSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
1.03
ALogP
4
HBA
1
HBD
58.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.71
Ki 1 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 CHEMBL5845 | IC50 | 6.71 | 6.2367 | 194.0 | 3 |
| Glycine receptor subunit alpha-1 CHEMBL5845 | Ki | 6.13 | 6.13 | 741.0 | 1 |
| Glycine receptor (alpha-1/beta) CHEMBL2363052 | IC50 | 5.11 | 5.11 | 7700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 | IC50 | = | 194.0 | nM | 6.71 | Antagonist activity at human glycine receptor subunit alpha-1 expressed in HEK29... | 31385511 |
| Glycine receptor subunit alpha-1 | Ki | = | 741.0 | nM | 6.13 | Displacement of [3H]strychnine from human glycine receptor subunit alpha-1 expre... | 31385511 |
| Glycine receptor subunit alpha-1 | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity at human glycine receptor subunit alpha-1 expressed in human... | 31385511 |
| Glycine receptor subunit alpha-1 | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity at human glycine receptor subunit alpha-1 expressed in human... | 31385511 |
| Glycine receptor (alpha-1/beta) | IC50 | = | 7762.47 | nM | 5.11 | Antagonist activity at human glycine receptor subunit alpha-1beta expressed in h... | 31385511 |
| Glycine receptor (alpha-1/beta) | IC50 | = | 7700.0 | nM | 5.11 | Antagonist activity at human glycine receptor subunit alpha-1beta expressed in h... | 31385511 |
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