Compound Detail
CHEMBL5090290
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CC(C)OC1CN(C(=O)N[C@@H]2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
Basic Information
| ChEMBL ID | CHEMBL5090290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYNHKNQQFCVJGQ-XMMPIXPASA-N |
2
Targets
3
Activities
1
Assay Types
11
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
4.21
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.4 | 8.35 | 0.4 | 2 |
| Early activation antigen CD69 CHEMBL3308911 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6943.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 14240.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 6.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 5172.41 | nM | Rattus norvegicus |
| Cmax | 7806.98 | nM | Canis lupus familiaris |
| F | 69.0 | % | Rattus norvegicus |
| F | 92.0 | % | Canis lupus familiaris |
| Fu | 0.07 | - | Homo sapiens |
| T1/2 | 2.4 | hr | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate i... | 34734694 |
| Tyrosine-protein kinase BTK | IC50 | = | 50.0 | nM | 7.3 | Inhibition of BTK phosphorylation in human whole blood assessed as reduction in ... | 34734694 |
| Early activation antigen CD69 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of CD69 in human whole blood preincubated for 30 mins followed by ant... | 34734694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34734694 | 10.1021/acs.jmedchem.1c00926 | ADMET | 17 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | No relevant target | 6 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | Tyrosine-protein kinase BTK | 2 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | Early activation antigen CD69 | 1 |
Data from ChEMBL 36 via Core Engine