Compound Detail
CHEMBL5083323
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Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
Basic Information
| ChEMBL ID | CHEMBL5083323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUENPJLKDXSHQQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
4.50
ALogP
9
HBA
2
HBD
123.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.52 | 7.91 | 0.3 | 2 |
| Early activation antigen CD69 CHEMBL3308911 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate i... | 34734694 |
| Early activation antigen CD69 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of CD69 in human whole blood preincubated for 30 mins followed by ant... | 34734694 |
| Tyrosine-protein kinase BTK | IC50 | = | 505.0 | nM | 6.3 | In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34734694 | 10.1021/acs.jmedchem.1c00926 | Tyrosine-protein kinase BTK | 1 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | Early activation antigen CD69 | 1 |
Data from ChEMBL 36 via Core Engine