Compound Detail
CHEMBL4849489
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CCCCCCCC(=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
Basic Information
| ChEMBL ID | CHEMBL4849489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAPQUQFEOPBULC-YOMUDNKVSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
3.51
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 CHEMBL5845 | IC50 | 7.05 | 6.4233 | 90.0 | 3 |
| Glycine receptor (alpha-1/beta) CHEMBL2363052 | IC50 | 6.29 | 6.29 | 510.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 | IC50 | = | 90.0 | nM | 7.05 | Antagonist activity at human glycine receptor subunit alpha-1 expressed in HEK29... | 33596384 |
| Glycine receptor (alpha-1/beta) | IC50 | = | 510.0 | nM | 6.29 | Antagonist activity at human glycine receptor subunit alpha-1beta expressed in h... | 33596384 |
| Glycine receptor (alpha-1/beta) | IC50 | = | 512.86 | nM | 6.29 | Antagonist activity at human glycine receptor subunit alpha-1beta expressed in h... | 33596384 |
| Glycine receptor subunit alpha-1 | IC50 | = | 780.0 | nM | 6.11 | Antagonist activity at human glycine receptor subunit alpha-1 expressed in human... | 33596384 |
| Glycine receptor subunit alpha-1 | IC50 | = | 776.25 | nM | 6.11 | Antagonist activity at human glycine receptor subunit alpha-1 expressed in human... | 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) | 2 |
Data from ChEMBL 36 via Core Engine