Compound Detail
CHEMBL5598432
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[2H]C([2H])([2H])C([2H])([2H])N1CCC[C@@H](Nc2nnc(-c3ccc4occc4c3O)c3c2C2CCC3CC2)C1
Basic Information
| ChEMBL ID | CHEMBL5598432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPCAOZOJAFZQGF-QJWWOQIYSA-N |
| Parent Compound | CHEMBL5598150 |
| Active Moiety | CHEMBL5598150 |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
5.25
ALogP
6
HBA
2
HBD
74.4
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of IL-1beta release in PMA-differentiated/ LPS and nigericin stimulat... | 39169676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39169676 | 10.1021/acs.jmedchem.4c01341 | Unchecked | 3 |
| 39169676 | 10.1021/acs.jmedchem.4c01341 | ADMET | 2 |
| 39169676 | 10.1021/acs.jmedchem.4c01341 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine