Compound Detail
CHEMBL5069857
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COc1cc(CCc2cnc(NC(=O)N3CCCc4cc(CN5CCN(C)CC5=O)c(C=O)nc43)cc2OC(C)C)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL5069857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUKMXVVRRPZLOW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
4.14
ALogP
9
HBA
1
HBD
126.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 8.15 | 8.15 | 7.2 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 7.83 | 7.83 | 14.9 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 5.84 | 5.84 | 1451.2 | 1 |
| MDA-MB-453 CHEMBL614334 | IC50 | 5.65 | 5.65 | 2260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 | IC50 | = | 7.15 | nM | 8.15 | Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured aft... | 35119278 |
| Huh-7 | IC50 | = | 14.94 | nM | 7.83 | Cytotoxicity against human Huh-7 cells harboring FGF19/FGFR4 assessed as inhibit... | 35119278 |
| Hep 3B2 | IC50 | = | 1451.18 | nM | 5.84 | Cytotoxicity against human Hep 3B2.1-7 cells harboring FGF19/FGFR4 assessed as i... | 35119278 |
| MDA-MB-453 | IC50 | = | 2260.0 | nM | 5.65 | Cytotoxicity against human MDA-MB-453 cells harboring FGF19/FGFR4 assessed as in... | 35119278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Fibroblast growth factor receptor 1 | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Fibroblast growth factor receptor 4 | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Fibroblast growth factor receptor 2 | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Fibroblast growth factor receptor 3 | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Huh-7 | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Hep 3B2 | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | MDA-MB-453 | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | NCI-H1581 | 1 |
Data from ChEMBL 36 via Core Engine