Compound Detail
CHEMBL4870669
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O=C(CCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)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 | CHEMBL4870669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIFKYMJUYHLRDT-YZZVCRKCSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
979.2
MW (Da)
4.43
ALogP
10
HBA
4
HBD
182.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 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 | 6.135 | 730.0 | 2 |
| Glycine receptor (alpha-1/beta) CHEMBL2363052 | IC50 | 6.06 | 6.06 | 871.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 | IC50 | = | 730.0 | nM | 6.14 | Antagonist activity at human glycine receptor subunit alpha-1 expressed in human... | 33596384 |
| Glycine receptor subunit alpha-1 | IC50 | = | 741.31 | nM | 6.13 | Antagonist activity at human glycine receptor subunit alpha-1 expressed in human... | 33596384 |
| Glycine receptor (alpha-1/beta) | IC50 | = | 880.0 | nM | 6.06 | Antagonist activity at human glycine receptor subunit alpha-1beta expressed in h... | 33596384 |
| Glycine receptor (alpha-1/beta) | IC50 | = | 870.96 | nM | 6.06 | 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 | 2 |
| 33596384 | 10.1021/acs.jnatprod.0c01030 | Glycine receptor (alpha-1/beta) | 2 |
Data from ChEMBL 36 via Core Engine