Compound Detail
CHEMBL5290554
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COc1ccc(OC)c(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
Basic Information
| ChEMBL ID | CHEMBL5290554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSEDNGPCWIKLSZ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
3.18
ALogP
10
HBA
1
HBD
101.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.61 | 7.61 | 24.3 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.23 | 6.81 | 58.3 | 2 |
| Huh-7 CHEMBL614039 | IC50 | 6.61 | 6.61 | 244.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 283.2 | mL.min-1.g-1 | Mus musculus |
| CL | 36.5 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1112.2 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.795 | hr | Homo sapiens |
| T1/2 | 0.08167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 4 | IC50 | = | 8.7 | nM | 8.06 | Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in... | 36480917 |
| Unchecked | IC50 | = | 24.3 | nM | 7.61 | Inhibition of FGFR4 V550L (unknown origin) using TK as substrate incubated for 1... | 36480917 |
| BaF3 | IC50 | = | 58.3 | nM | 7.23 | Cytotoxicity against mouse BaF3 cells expressing wild type TEL-fused FGFR4 asses... | 36480917 |
| Huh-7 | IC50 | = | 244.5 | nM | 6.61 | Cytotoxicity against human Huh-7 cells assessed as inhibition of cell growth inc... | 36480917 |
| BaF3 | IC50 | = | 405.2 | nM | 6.39 | Cytotoxicity against mouse BaF3 cells expressing TEL-fused FGFR4 V550L mutant as... | 36480917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36480917 | 10.1021/acs.jmedchem.2c01420 | ADMET | 6 |
| 36480917 | 10.1021/acs.jmedchem.2c01420 | Unchecked | 3 |
| 36480917 | 10.1021/acs.jmedchem.2c01420 | BaF3 | 3 |
| 36480917 | 10.1021/acs.jmedchem.2c01420 | Fibroblast growth factor receptor 4 | 1 |
| 36480917 | 10.1021/acs.jmedchem.2c01420 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine