Compound Detail
CHEMBL5743673
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C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3ccc(CN4CCOCC4)cc31)C2
Basic Information
| ChEMBL ID | CHEMBL5743673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZECYSSILAXMSLF-RYECUYIGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
4.58
ALogP
9
HBA
1
HBD
105.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase TXK CHEMBL4367 | IC50 | 9.43 | 9.43 | 0.4 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase TXK | IC50 | = | 0.37 | nM | 9.43 | Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.78 | nM | 9.11 | Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... | - |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 0.82 | nM | 9.09 | Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... | - |
Data from ChEMBL 36 via Core Engine