Compound Detail
CHEMBL4114762
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C[C@H](Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)NC(=O)/C(C#N)=C/C(C)(C)N
Basic Information
| ChEMBL ID | CHEMBL4114762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZUCDIMZZBQYLR-QRYYFKOISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
3.70
ALogP
9
HBA
3
HBD
157.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.7 | nM | 9.15 | Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, H... | - |
Data from ChEMBL 36 via Core Engine