Compound Detail
CHEMBL5272404
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(OC)c(C4CC4)c(OC)c3)nn21
Basic Information
| ChEMBL ID | CHEMBL5272404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCEZXFYYHDEYFJ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
4.07
ALogP
7
HBA
3
HBD
120.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.0 | 8.345 | 1.0 | 2 |
| Rec1 CHEMBL4483266 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Tyrosine-protein kinase Tec CHEMBL4246 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.0 | nM | 9.0 | Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... | 36912866 |
| Rec1 | IC50 | = | 5.1 | nM | 8.29 | Antiproliferative activity against human REC1 cells assessed as reduction in cel... | 36912866 |
| Tyrosine-protein kinase BTK | IC50 | = | 20.3 | nM | 7.69 | Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubat... | 36912866 |
| Tyrosine-protein kinase Tec | IC50 | = | 24.0 | nM | 7.62 | Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate ... | 36912866 |
| Epidermal growth factor receptor | IC50 | = | 64.0 | nM | 7.19 | Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate... | 36912866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Tyrosine-protein kinase BTK | 2 |
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Epidermal growth factor receptor | 1 |
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Tyrosine-protein kinase Tec | 1 |
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Rec1 | 1 |
Data from ChEMBL 36 via Core Engine