Compound Detail
CHEMBL4096857
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CCC(=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 | CHEMBL4096857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNLMIPXTXOQLRY-VKEHPUIKSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
2.44
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Ki 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 CHEMBL5845 | Ki | 7.17 | 7.17 | 67.0 | 1 |
| Glycine receptor subunit alpha-1 CHEMBL5845 | IC50 | 6.7 | 6.4133 | 201.0 | 3 |
| Glycine receptor (alpha-1/beta) CHEMBL2363052 | IC50 | 6.51 | 6.19 | 311.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27966945 | 10.1021/acs.jnatprod.6b00479 | Glycine receptor subunit alpha-1 | 4 |
| 27966945 | 10.1021/acs.jnatprod.6b00479 | Glycine receptor (alpha-1/beta) | 3 |
Data from ChEMBL 36 via Core Engine