Compound Detail
CHEMBL4533002
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COc1ccncc1Nc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
Basic Information
| ChEMBL ID | CHEMBL4533002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBYHUYXRZWZBOJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
2.65
ALogP
10
HBA
2
HBD
162.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 8.42 | 7.92 | 3.8 | 2 |
| Huh-7 CHEMBL614039 | IC50 | 7.68 | 7.68 | 20.7 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 | IC50 | = | 3.78 | nM | 8.42 | Enzymologic Experiment of FGFR4: In this experiment, the inhibitory effect of th... | - |
| Huh-7 | IC50 | = | 20.7 | nM | 7.68 | Antiproliferative activity against human HuH7 cells with high FGFR4 expression a... | 30987781 |
| Fibroblast growth factor receptor 4 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluid... | 30987781 |
| Hep 3B2 | IC50 | = | 69.0 | nM | 7.16 | Antiproliferative activity against human Hep3B cells with high FGFR4 expression ... | 30987781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30987781 | 10.1016/j.bmc.2019.04.018 | Huh-7 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Hep 3B2 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Fibroblast growth factor receptor 4 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Fibroblast growth factor receptor 1 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | SK-HEP1 | 1 |
Data from ChEMBL 36 via Core Engine