Compound Detail
CHEMBL5945729
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C=CC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(CN[C@H](CO)C(C)(C)C)ccc21
Basic Information
| ChEMBL ID | CHEMBL5945729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLPMXZJSJLHCPQ-FQRUVTKNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
4.68
ALogP
9
HBA
3
HBD
125.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Tyrosine-protein kinase TXK CHEMBL4367 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 0.05 | nM | 10.3 | Enzymatic Activity In Vitro Assays: The ability of the compounds of the present ... | - |
| Tyrosine-protein kinase TXK | IC50 | = | 0.2 | nM | 9.7 | Enzymatic Activity In Vitro Assays: The ability of the compounds of the present ... | - |
Data from ChEMBL 36 via Core Engine