Compound Detail
CHEMBL4777580
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COCCOc1cc(NC(=O)N2CCCc3cc(CN(CCN(C)C)S(C)(=O)=O)c(C=O)nc32)ncc1C#N
Basic Information
| ChEMBL ID | CHEMBL4777580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITNZAPINLBLEPR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
1.49
ALogP
10
HBA
1
HBD
158.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Fibroblast growth factor receptor 4 CHEMBL3839 | IC50 | 7.72 | 7.01 | 19.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u... | 32930584 |
| Fibroblast growth factor receptor 4 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl... | 32930584 |
| Fibroblast growth factor receptor 4 | IC50 | = | 504.0 | nM | 6.3 | Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability ... | 32930584 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human ERG channel in presence of dofetilide by competition binding... | 32930584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32930584 | 10.1021/acs.jmedchem.0c01019 | Fibroblast growth factor receptor 4 | 3 |
| 32930584 | 10.1021/acs.jmedchem.0c01019 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32930584 | 10.1021/acs.jmedchem.0c01019 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine