Compound Detail
CHEMBL5076817
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Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)n2)cn1
Basic Information
| ChEMBL ID | CHEMBL5076817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJSVDEOHWCABIZ-OAQYLSRUSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
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 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Early activation antigen CD69 CHEMBL3308911 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.008 | - | Homo sapiens |
| Fu | 0.009 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 21.0 | nM | 7.68 | Inhibition of BTK phosphorylation in human whole blood assessed as reduction in ... | 34734694 |
| Early activation antigen CD69 | IC50 | = | 59.0 | nM | 7.23 | Inhibition of CD69 in human whole blood preincubated for 30 mins followed by ant... | 34734694 |
| Cytochrome P450 2C9 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of CYP2C9 (unknown origin) | 34734694 |
| Cytochrome P450 3A4 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of CYP3A4 (unknown origin) | 34734694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34734694 | 10.1021/acs.jmedchem.1c00926 | ADMET | 4 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | No relevant target | 3 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | Tyrosine-protein kinase BTK | 2 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | Early activation antigen CD69 | 1 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | Cytochrome P450 3A4 | 1 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine