Compound Detail
CHEMBL5572412
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C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCCOC3=O)cc2OCCN2CCOCC2)ncc1C#N)c1c(Cl)cncc1Cl
Basic Information
| ChEMBL ID | CHEMBL5572412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKGSJBFKWDFHRW-LJQANCHMSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
699.5
MW (Da)
4.70
ALogP
12
HBA
2
HBD
181.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hep 3B2 CHEMBL4296437 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| BaF3 CHEMBL614524 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 7.67 | 7.67 | 21.3 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 7.42 | 7.42 | 37.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 52.2 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.7967 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hep 3B2 | IC50 | = | 3.3 | nM | 8.48 | Antiproliferative activity against human Hep3B cells assessed as inhibition of c... | 38348819 |
| BaF3 | IC50 | = | 7.8 | nM | 8.11 | Antiproliferative activity against mouse BaF3 cells harboring wild type FGFR4 as... | 38348819 |
| Fibroblast growth factor receptor 4 | IC50 | = | 21.3 | nM | 7.67 | Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escheri... | 38348819 |
| Huh-7 | IC50 | = | 37.9 | nM | 7.42 | Antiproliferative activity against FGF19/FGFR4 dependent human Huh-7 cells asses... | 38348819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38348819 | 10.1021/acs.jmedchem.3c01810 | ADMET | 3 |
| 38348819 | 10.1021/acs.jmedchem.3c01810 | Fibroblast growth factor receptor 4 | 1 |
| 38348819 | 10.1021/acs.jmedchem.3c01810 | BaF3 | 1 |
| 38348819 | 10.1021/acs.jmedchem.3c01810 | Hep 3B2 | 1 |
| 38348819 | 10.1021/acs.jmedchem.3c01810 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine