Compound Detail
CHEMBL3358398
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Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(C(=O)C4CC4)CC3)cn2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3358398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJZSEWHZAWIJAL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
660.8
MW (Da)
5.06
ALogP
9
HBA
2
HBD
112.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.55 | 6.455 | 28.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 28.0 | nM | 7.55 | Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incuba... | 25515957 |
| Tyrosine-protein kinase BTK | IC50 | = | 4360.0 | nM | 5.36 | 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