Compound Detail
CHEMBL3402356
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Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOC(CNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL3402356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOURXVFSQGNTBS-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
998.1
MW (Da)
9.16
ALogP
12
HBA
6
HBD
217.4
PSA (Ų)
0.05
QED
4
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.32
Kd 1 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | Kd | 8.42 | 8.42 | 3.8 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.32 | 7.39 | 4.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | Kd | = | 3.8 | nM | 8.42 | Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated ... | 25872980 |
| Tyrosine-protein kinase BTK | IC50 | = | 4.8 | nM | 8.32 | Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-label... | 25872980 |
| Tyrosine-protein kinase BTK | IC50 | = | 350.0 | nM | 6.46 | Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled... | 25872980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25872980 | 10.1016/j.bmcl.2015.04.001 | Tyrosine-protein kinase BTK | 5 |
Data from ChEMBL 36 via Core Engine