Compound Detail
CHEMBL4114704
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N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL4114704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYXRGQMMWYCFKY-PRWBYUBPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
5.17
ALogP
8
HBA
1
HBD
123.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 4.2 | nM | 8.38 | Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, H... | - |
Data from ChEMBL 36 via Core Engine