Compound Detail
CHEMBL3959033
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O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(-c2ccnc3[nH]c(-c4cnn(C5CCN(C6COC6)CC5)c4)cc23)c1CO
Basic Information
| ChEMBL ID | CHEMBL3959033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAVOJCGGLBAOPE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
648.7
MW (Da)
5.68
ALogP
8
HBA
2
HBD
108.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.77 | 8.77 | 1.7 | 2 |
| Tyrosine-protein kinase BTK CHEMBL3259478 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.7 | nM | 8.77 | Recombinant Human BTK Inhibition Assay: The inhibition assays were performed usi... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 1.7 | nM | 8.77 | Inhibition of recombinant human full length BTK preincubated for 10 mins followe... | 28279528 |
| Tyrosine-protein kinase BTK | IC50 | = | 8.3 | nM | 8.08 | Inhibition of C57BL/6J mouse BTK assessed as decrease in anti-mouse IgM antibody... | 28279528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28279528 | 10.1016/j.bmcl.2017.02.026 | ADMET | 3 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Tyrosine-protein kinase BTK | 2 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine