Compound Detail
CHEMBL5285699
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Basic Information
| ChEMBL ID | CHEMBL5285699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NELXELZKPITJOZ-OALUTQOASA-N |
2
Targets
2
Activities
2
Assay Types
11
PK Parameters
3
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
2.84
ALogP
4
HBA
1
HBD
36.9
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.88
IC50 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.88 | 6.88 | 132.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 68.2 | mL.min-1.g-1 | Mus musculus |
| CL | 14.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 89.33 | mL.min-1.kg-1 | Mus musculus |
| F | 38.0 | % | Mus musculus |
| Fu | 0.021 | - | Mus musculus |
| Fu | 0.068 | - | Homo sapiens |
| Fu | 0.01 | - | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.6 | hr | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 132.0 | nM | 6.88 | Induction of progranulin secretion in mouse BV-2 cells | 36368496 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of human ERG | 36368496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36368496 | 10.1016/j.bmcl.2022.129048 | ADMET | 16 |
| 36368496 | 10.1016/j.bmcl.2022.129048 | Unchecked | 1 |
| 36368496 | 10.1016/j.bmcl.2022.129048 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine