Compound Detail
CHEMBL4167139
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CC(C)(C)/C=C(/C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL4167139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRHJRWOQJXUVRF-CSMMYAOASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
5.53
ALogP
8
HBA
1
HBD
123.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 4.0 | nM | 8.4 | Inhibition of BTK (unknown origin) | 29631132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29631132 | 10.1016/j.ejmech.2018.03.062 | Tyrosine-protein kinase BTK | 2 |
| 29631132 | 10.1016/j.ejmech.2018.03.062 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine