Compound Detail
CHEMBL5424378
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O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2ccc3[nH]ncc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5424378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYCIWYLEVGCTIA-QHHAFSJGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
2.88
ALogP
5
HBA
1
HBD
87.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 183 CHEMBL3259470 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 183 | IC50 | = | 22.0 | nM | 7.66 | Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5... | 38047891 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human ERG stably expressed in HEK293 cells by whole cell voltage c... | 38047891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38047891 | 10.1021/acs.jmedchem.3c01364 | G-protein coupled receptor 183 | 1 |
| 38047891 | 10.1021/acs.jmedchem.3c01364 | No relevant target | 1 |
| 38047891 | 10.1021/acs.jmedchem.3c01364 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine