Compound Detail
CHEMBL4446965
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COCCNc1cc(NC(=O)N2CCCc3cc(CN4CC[C@H](OC)C4=O)c(C=O)nc32)ncc1C#N
Basic Information
| ChEMBL ID | CHEMBL4446965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTUJTWUNXSABMP-NRFANRHFSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
1.95
ALogP
9
HBA
2
HBD
149.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 9.04 | 8.905 | 0.9 | 2 |
| Hep 3B2 CHEMBL4296437 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11327.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 6476.21 | nM | Rattus norvegicus |
| MRT | 2.9 | hr | Rattus norvegicus |
| T1/2 | 1.0 | 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 | = | 0.92 | nM | 9.04 | Enzymologic Experiment of FGFR4: In this experiment, the inhibitory effect of th... | - |
| Fibroblast growth factor receptor 4 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluid... | 30987781 |
| Hep 3B2 | IC50 | = | 2.3 | nM | 8.64 | Antiproliferative activity against human Hep3B cells with high FGFR4 expression ... | 30987781 |
| Huh-7 | IC50 | = | 9.0 | nM | 8.05 | 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 | 4 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Fibroblast growth factor receptor 1 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Hep 3B2 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Huh-7 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | Fibroblast growth factor receptor 4 | 1 |
| 30987781 | 10.1016/j.bmc.2019.04.018 | SK-HEP1 | 1 |
Data from ChEMBL 36 via Core Engine