Compound Detail
CHEMBL5092315
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CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#Cc1cccnc1
Basic Information
| ChEMBL ID | CHEMBL5092315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKXXDRNCBCZCML-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
8
PK Parameters
19
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
3.13
ALogP
8
HBA
1
HBD
120.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.62
Kd 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Huh-7 CHEMBL614039 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Fibroblast growth factor receptor 4 CHEMBL3973 | Kd | 8.21 | 8.21 | 6.2 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 6.98 | 6.98 | 104.1 | 1 |
| MDA-MB-453 CHEMBL614334 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15282.64 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 38950.06 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.15 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 19536.69 | nM | Rattus norvegicus |
| Cmax | 15077.95 | nM | Rattus norvegicus |
| F | 50.97 | % | Rattus norvegicus |
| T1/2 | 0.89 | hr | Rattus norvegicus |
| T1/2 | 3.06 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Huh-7 | IC50 | = | 2.4 | nM | 8.62 | Cytotoxicity against human Huh-7 cells harboring FGF19/FGFR4 assessed as inhibit... | 35119278 |
| Fibroblast growth factor receptor 4 | IC50 | = | 5.4 | nM | 8.27 | Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured aft... | 35119278 |
| Fibroblast growth factor receptor 4 | Kd | = | 6.2 | nM | 8.21 | Binding affinity to FGFR4 (unknown origin) assessed as dissociation constant by ... | 35119278 |
| Hep 3B2 | IC50 | = | 104.13 | nM | 6.98 | Cytotoxicity against human Hep 3B2.1-7 cells harboring FGF19/FGFR4 assessed as i... | 35119278 |
| MDA-MB-453 | IC50 | = | 140.0 | nM | 6.85 | 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 | ADMET | 10 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Hep 3B2 | 4 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Fibroblast growth factor receptor 1 | 3 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Fibroblast growth factor receptor 2 | 3 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Unchecked | 3 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | NCI-H1581 | 3 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Fibroblast growth factor receptor 4 | 2 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Fibroblast growth factor receptor 3 | 2 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | MDA-MB-453 | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Platelet-derived growth factor receptor alpha | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Platelet-derived growth factor receptor beta | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | MAP kinase-activated protein kinase 2 | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | MAP kinase-activated protein kinase 3 | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Transient receptor potential cation channel subfamily M member 7 | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Phosphatidylinositol 4-kinase alpha | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Dual specificity protein kinase TTK | 1 |
| 35119278 | 10.1021/acs.jmedchem.1c01816 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine