Compound Detail
CHEMBL3402589
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O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(C4=CCN(c5ncccn5)CC4)cc23)c1CO
Basic Information
| ChEMBL ID | CHEMBL3402589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAOLEVWKCPGVOD-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
585.6
MW (Da)
5.52
ALogP
8
HBA
2
HBD
112.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.34 | 7.25 | 45.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 45.3 | nM | 7.34 | Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis | 25596757 |
| Tyrosine-protein kinase BTK | IC50 | = | 69.7 | nM | 7.16 | 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