Compound Detail
CHEMBL4850957
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(CCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
Basic Information
| ChEMBL ID | CHEMBL4850957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCZVCWOBWGTWOF-WYDIPWKSSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
893.1
MW (Da)
6.98
ALogP
8
HBA
2
HBD
123.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 CHEMBL5845 | IC50 | 6.14 | 6.02 | 720.0 | 3 |
| Glycine receptor (alpha-1/beta) CHEMBL2363052 | IC50 | 6.1 | 5.8667 | 800.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 | IC50 | = | 720.0 | nM | 6.14 | Antagonist activity at human glycine receptor subunit alpha-1 expressed in HEK29... | 33596384 |
| Glycine receptor (alpha-1/beta) | IC50 | = | 800.0 | nM | 6.1 | Antagonist activity at human glycine receptor subunit alpha-1beta expressed in H... | 33596384 |
| Glycine receptor subunit alpha-1 | IC50 | = | 1100.0 | nM | 5.96 | Antagonist activity at human glycine receptor subunit alpha-1 expressed in human... | 33596384 |
| Glycine receptor subunit alpha-1 | IC50 | = | 1096.48 | nM | 5.96 | Antagonist activity at human glycine receptor subunit alpha-1 expressed in human... | 33596384 |
| Glycine receptor (alpha-1/beta) | IC50 | = | 1800.0 | nM | 5.75 | Antagonist activity at human glycine receptor subunit alpha-1beta expressed in h... | 33596384 |
| Glycine receptor (alpha-1/beta) | IC50 | = | 1778.28 | nM | 5.75 | Antagonist activity at human glycine receptor subunit alpha-1beta expressed in h... | 33596384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33596384 | 10.1021/acs.jnatprod.0c01030 | Glycine receptor subunit alpha-1 | 3 |
| 33596384 | 10.1021/acs.jnatprod.0c01030 | Glycine receptor (alpha-1/beta) | 3 |
Data from ChEMBL 36 via Core Engine