Compound Detail
CHEMBL3402578
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CN(C)C(=O)c1cc2c(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)ncnc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL3402578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMQIOKCPPZNPEA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
4.14
ALogP
6
HBA
2
HBD
104.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 5.87 | 5.84 | 1357.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1357.0 | nM | 5.87 | Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis | 25596757 |
| Tyrosine-protein kinase BTK | IC50 | = | 1560.0 | nM | 5.81 | Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay | 25596757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25596757 | 10.1016/j.bmc.2014.10.043 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine