Compound Detail
CHEMBL4085417
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Basic Information
| ChEMBL ID | CHEMBL4085417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHSJPSKXCWJZMX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117296 |
| Active Moiety | CHEMBL4117296 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
3.86
ALogP
5
HBA
0
HBD
59.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.78
Kd 1 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Kd | 8.43 | 8.43 | 3.7 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.78 | 5.78 | 1659.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Kd | = | 3.715 | nM | 8.43 | Antagonist activity at human histamine H1 receptor expressed in CHO cells assess... | 28958623 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1659.59 | nM | 5.78 | Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 ce... | 28958623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28958623 | 10.1016/j.bmcl.2017.09.020 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28958623 | 10.1016/j.bmcl.2017.09.020 | No relevant target | 1 |
| 28958623 | 10.1016/j.bmcl.2017.09.020 | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine