Compound Detail
CHEMBL4060962
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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 | CHEMBL4060962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRGHCWQGTHPFTE-FVWCLLPLSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
1.67
ALogP
4
HBA
1
HBD
58.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.12
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 CHEMBL3246 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Glycine receptor subunit alpha-1 CHEMBL5845 | IC50 | 7.12 | 7.1133 | 76.0 | 3 |
| Glycine receptor (alpha-1/beta) CHEMBL2363052 | IC50 | 7.01 | 6.7133 | 97.0 | 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 |
| 27966945 | 10.1021/acs.jnatprod.6b00479 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine