Compound Detail
CHEMBL3979176
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C=CC(=O)Nc1ccc(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)cc1
Basic Information
| ChEMBL ID | CHEMBL3979176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFLSBTRUURZOIY-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
4.97
ALogP
6
HBA
3
HBD
111.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.02 | 7.888 | 9.5 | 5 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.77 | 6.77 | 169.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 9.5 | nM | 8.02 | Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 9.5 | nM | 8.02 | Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... | 31381333 |
| Tyrosine-protein kinase BTK | IC50 | = | 9.5 | nM | 8.02 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 9.5 | nM | 8.02 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 43.4 | nM | 7.36 | Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat... | 31381333 |
| Epidermal growth factor receptor | IC50 | = | 169.0 | nM | 6.77 | Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL... | 31381333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31381333 | 10.1021/acs.jmedchem.9b00687 | Tyrosine-protein kinase BTK | 2 |
| 31381333 | 10.1021/acs.jmedchem.9b00687 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine