Compound Detail
CHEMBL4081221
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O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ccnc3[nH]c(-c4ccc(O)cc4)cc23)c1CO
Basic Information
| ChEMBL ID | CHEMBL4081221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUBJNGLNIRWSPF-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
6.42
ALogP
5
HBA
3
HBD
91.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.4 | 7.18 | 39.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 39.8 | nM | 7.4 | Inhibition of recombinant human His-tagged full length BTK expressed in baculovi... | 26169764 |
| Tyrosine-protein kinase BTK | IC50 | = | 110.0 | nM | 6.96 | Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-... | 26169764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26169764 | 10.1016/j.bmc.2015.06.023 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine