Compound Detail
CHEMBL5863921
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CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(CO)ccc21
Basic Information
| ChEMBL ID | CHEMBL5863921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLHBMGYXWLXXSQ-HXUWFJFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
4.98
ALogP
9
HBA
2
HBD
137.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase TXK CHEMBL4367 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase TXK | IC50 | = | 1.2 | nM | 8.92 | Enzymatic Activity In Vitro Assays: The ability of the compounds of the present ... | - |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 1.4 | nM | 8.85 | Enzymatic Activity In Vitro Assays: The ability of the compounds of the present ... | - |
Data from ChEMBL 36 via Core Engine