Compound Detail
CHEMBL4114723
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CC(C)(N)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL4114723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDJHMBKQEPOZBR-YWXUCKCNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
4.19
ALogP
9
HBA
2
HBD
149.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.2 | nM | 8.66 | Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, H... | - |
Data from ChEMBL 36 via Core Engine