Compound Detail
CHEMBL4114685
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CNC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL4114685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUFSHOBLKSMSCP-ZAQQZEBGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
4.45
ALogP
9
HBA
2
HBD
135.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.8 | 7.8 | 16.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 16.0 | nM | 7.8 | Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, H... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 16.0 | nM | 7.8 | Inhibition of BTK (unknown origin) | 37713805 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37713805 | 10.1016/j.ejmech.2023.115802 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine