Compound Detail
CHEMBL3968928
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Cc1c(-c2ncnc3[nH]c(-c4ccc(CN5CCN(C)CC5)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL3968928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNPRODJUZQZSMD-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
6.26
ALogP
6
HBA
1
HBD
77.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.15 | 7.78 | 7.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 7.0 | nM | 8.15 | Recombinant Human BTK Inhibition Assay: The inhibition assays were performed usi... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 21.0 | nM | 7.68 | Inhibition of recombinant human full length BTK preincubated for 10 mins followe... | 28279528 |
| Tyrosine-protein kinase BTK | IC50 | = | 31.0 | nM | 7.51 | Recombinant Human BTK Inhibition Assay: The inhibition assays were performed usi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine