Compound Detail
CHEMBL3935034
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C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5F)cc4)nn32)CC1
Basic Information
| ChEMBL ID | CHEMBL3935034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFUIAUMNSYRTOL-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
4.50
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.92 | 8.92 | 1.2 | 4 |
| Tyrosine-protein kinase Tec CHEMBL4246 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.2 | nM | 8.92 | Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 1.2 | nM | 8.92 | Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... | 36912866 |
| Tyrosine-protein kinase BTK | IC50 | = | 1.2 | nM | 8.92 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 1.2 | nM | 8.92 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
| Tyrosine-protein kinase Tec | IC50 | = | 2.9 | nM | 8.54 | Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate ... | 36912866 |
| Epidermal growth factor receptor | IC50 | = | 18.0 | nM | 7.75 | 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 | 1 |
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Epidermal growth factor receptor | 1 |
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Tyrosine-protein kinase Tec | 1 |
Data from ChEMBL 36 via Core Engine