Compound Detail
CHEMBL3702836
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CN(C1COC1)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL3702836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YELZMARZEBVKBL-VAZXNAHHSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
4.56
ALogP
10
HBA
1
HBD
135.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Kd 1 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosomal protein S6 kinase alpha-3 CHEMBL2345 | Kd | 9.27 | 9.27 | 0.5 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.72 | 8.72 | 1.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosomal protein S6 kinase alpha-3 | Kd | = | 0.54 | nM | 9.27 | Binding affinity to RPS6KA3 (unknown origin) | 29631132 |
| Tyrosine-protein kinase BTK | IC50 | = | 1.9 | nM | 8.72 | Inhibition of BTK (unknown origin) | 29631132 |
| Tyrosine-protein kinase BTK | IC50 | = | 1.9 | nM | 8.72 | Inhibition of BTK (unknown origin) | 37713805 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29631132 | 10.1016/j.ejmech.2018.03.062 | Unchecked | 3 |
| 29631132 | 10.1016/j.ejmech.2018.03.062 | Tyrosine-protein kinase BTK | 2 |
| 29631132 | 10.1016/j.ejmech.2018.03.062 | Ribosomal protein S6 kinase alpha-3 | 1 |
| 37713805 | 10.1016/j.ejmech.2023.115802 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine