Compound Detail
CHEMBL5432083
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CCNC(=O)c1ccc2c(C3CCN(CC4(O)CCCCC4)CC3)c(-c3cccn(C)c3=O)nn2c1
Basic Information
| ChEMBL ID | CHEMBL5432083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNJSQXSLYBJJFA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
3.32
ALogP
7
HBA
2
HBD
91.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| YEATS domain-containing protein 4 CHEMBL4296266 | Ki | 7.16 | 7.16 | 69.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.44 | 4.44 | 36100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| YEATS domain-containing protein 4 | Ki | = | 69.0 | nM | 7.16 | Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia... | 36562986 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 36100.0 | nM | 4.44 | Inhibition of hERG assessed as inhibition constant by patch-clamp assay | 36562986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36562986 | 10.1021/acs.jmedchem.2c01421 | Unchecked | 4 |
| 36562986 | 10.1021/acs.jmedchem.2c01421 | ADMET | 2 |
| 36562986 | 10.1021/acs.jmedchem.2c01421 | YEATS domain-containing protein 4 | 1 |
| 36562986 | 10.1021/acs.jmedchem.2c01421 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36562986 | 10.1021/acs.jmedchem.2c01421 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine