Compound Detail
CHEMBL3950552
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COCCNc1cc(NC(=O)N2CCCc3cc(C4CCN(C5COC5)CC4)c(C=O)nc32)ncc1C#N
Basic Information
| ChEMBL ID | CHEMBL3950552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFHKNWFGGBERAE-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
2.78
ALogP
9
HBA
2
HBD
132.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 8.09 | 8.09 | 8.2 | 2 |
| Fibroblast growth factor receptor 4 CHEMBL3839 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 6.71 | 6.71 | 193.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 | IC50 | = | 8.2 | nM | 8.09 | Biochemical Kinase Assay: Liquid handling and incubation steps were done on an I... | - |
| Fibroblast growth factor receptor 4 | IC50 | = | 8.2 | nM | 8.09 | Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u... | 32930584 |
| Fibroblast growth factor receptor 4 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl... | 32930584 |
| Huh-7 | IC50 | = | 193.0 | nM | 6.71 | Antiproliferative activity against human HuH7 cells assessed as reduction in cel... | 32930584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32930584 | 10.1021/acs.jmedchem.0c01019 | ADMET | 5 |
| 32930584 | 10.1021/acs.jmedchem.0c01019 | Fibroblast growth factor receptor 4 | 2 |
| 32930584 | 10.1021/acs.jmedchem.0c01019 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine