Compound Detail
CHEMBL3358397
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CN1CC(N2CCN(c3ccc(Nc4cc(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)cn(C)c4=O)nc3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL3358397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKCVILZBPCHGNC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
661.8
MW (Da)
4.44
ALogP
10
HBA
2
HBD
98.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.05 | 7.765 | 9.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 9.0 | nM | 8.05 | Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incuba... | 25515957 |
| Tyrosine-protein kinase BTK | IC50 | = | 33.0 | nM | 7.48 | Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calc... | 25515957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25515957 | 10.1016/j.bmc.2014.11.006 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine