Compound Detail
CHEMBL4764394
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Basic Information
| ChEMBL ID | CHEMBL4764394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLEFUSZBZSSQHZ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
16
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.06
ALogP
7
HBA
1
HBD
128.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Kd 1 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Fibroblast growth factor receptor 4 CHEMBL3973 | Kd | 8.42 | 8.42 | 3.8 | 1 |
| Fibroblast growth factor receptor 4 CHEMBL3839 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 6.75 | 6.75 | 178.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5400.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 18700.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2830.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8254.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 9287.2 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2335.68 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2098.87 | ng.hr.mL-1 | Mus musculus |
| CL | 2.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 8.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 25.0 | % | Canis lupus familiaris |
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 8.1 | hr | Canis lupus familiaris |
| T1/2 | 5.2 | hr | Mus musculus |
| T1/2 | 14.2 | hr | Rattus norvegicus |
| Tmax | 2.0 | 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 | = | 0.7 | nM | 9.15 | Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u... | 32930584 |
| Fibroblast growth factor receptor 4 | Kd | = | 3.8 | nM | 8.42 | Displacement of reporter probe from human recombinant FGFR4 (391 to 802) express... | 32930584 |
| Fibroblast growth factor receptor 4 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl... | 32930584 |
| Huh-7 | IC50 | = | 178.0 | nM | 6.75 | 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 | 31 |
| 32930584 | 10.1021/acs.jmedchem.0c01019 | Fibroblast growth factor receptor 4 | 7 |
| 32930584 | 10.1021/acs.jmedchem.0c01019 | Unchecked | 3 |
| 32930584 | 10.1021/acs.jmedchem.0c01019 | Huh-7 | 2 |
| 32930584 | 10.1021/acs.jmedchem.0c01019 | Ribosomal protein S6 kinase alpha-1 | 1 |
| 32930584 | 10.1021/acs.jmedchem.0c01019 | Dual serine/threonine and tyrosine protein kinase | 1 |
| 32930584 | 10.1021/acs.jmedchem.0c01019 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine