Compound Detail
CHEMBL3944698
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Basic Information
| ChEMBL ID | CHEMBL3944698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKHQYWVFWRHIKE-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
3.63
ALogP
6
HBA
3
HBD
111.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rec1 CHEMBL4483266 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.46 | 8.312 | 3.5 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rec1 | IC50 | = | 1.3 | nM | 8.89 | Antiproliferative activity against human Rec1 cells after 6 days by Celltiter-gl... | 31381333 |
| Epidermal growth factor receptor | IC50 | = | 3.2 | nM | 8.49 | Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL... | 31381333 |
| Tyrosine-protein kinase BTK | IC50 | = | 3.5 | nM | 8.46 | Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 3.5 | nM | 8.46 | Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... | 31381333 |
| Tyrosine-protein kinase BTK | IC50 | = | 3.5 | nM | 8.46 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 3.5 | nM | 8.46 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 18.9 | nM | 7.72 | Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat... | 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 |
| 31381333 | 10.1021/acs.jmedchem.9b00687 | Rec1 | 1 |
Data from ChEMBL 36 via Core Engine