Compound Detail
CHEMBL4475216
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COC[C@@H](C)Nc1cc(NC(=O)N2CCCc3cc(CN4CCCCOC4=O)c(C=O)nc32)ncc1C#N
Basic Information
| ChEMBL ID | CHEMBL4475216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKJMPXBLFLQRJJ-QGZVFWFLSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
3.32
ALogP
9
HBA
2
HBD
149.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 9.02 | 8.92 | 1.0 | 2 |
| Hep 3B2 CHEMBL4296437 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9464.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 6474.56 | nM | Rattus norvegicus |
| MRT | 2.48 | hr | Rattus norvegicus |
| T1/2 | 1.27 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 | IC50 | = | 0.96 | nM | 9.02 | Enzymologic Experiment of FGFR4: In this experiment, the inhibitory effect of th... | - |
| Hep 3B2 | IC50 | = | 1.1 | nM | 8.96 | Antiproliferative activity against human Hep3B cells with high FGFR4 expression ... | 30987781 |
| Fibroblast growth factor receptor 4 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluid... | 30987781 |
| Huh-7 | IC50 | = | 2.5 | nM | 8.6 | Antiproliferative activity against human HuH7 cells with high FGFR4 expression a... | 30987781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30987781 | 10.1016/j.bmc.2019.04.018 | ADMET | 14 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Hep 3B2 | 4 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Huh-7 | 4 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Fibroblast growth factor receptor 1 | 2 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Fibroblast growth factor receptor 3 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Tyrosine-protein kinase SYK | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Insulin receptor | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Ephrin type-B receptor 1 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Ephrin type-A receptor 1 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Tyrosine-protein kinase JAK3 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Tyrosine-protein kinase JAK2 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Muscle, skeletal receptor tyrosine-protein kinase | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Epidermal growth factor receptor | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Platelet-derived growth factor receptor beta | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Platelet-derived growth factor receptor alpha | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Proto-oncogene tyrosine-protein kinase ROS | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Vascular endothelial growth factor receptor 2 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | SK-HEP1 | 1 |
Data from ChEMBL 36 via Core Engine