Compound Detail
CHEMBL3966346
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O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(-c2ccnc3[nH]c(C4=CCN(C5COC5)CC4)cc23)c1CO
Basic Information
| ChEMBL ID | CHEMBL3966346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLFXUEOJPWWZJU-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
5.27
ALogP
6
HBA
2
HBD
90.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.51 | 7.5833 | 3.1 | 3 |
| Tyrosine-protein kinase BTK CHEMBL3259478 | IC50 | 7.38 | 6.91 | 41.9 | 2 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | IC50 | 5.33 | 5.33 | 4682.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 7600.0 | nM | Mus musculus |
| F | 49.0 | % | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 3.1 | nM | 8.51 | Inhibition of recombinant human full length BTK preincubated for 10 mins followe... | 28279528 |
| Tyrosine-protein kinase BTK | IC50 | = | 22.0 | nM | 7.66 | Recombinant Human BTK Inhibition Assay: The inhibition assays were performed usi... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 41.9 | nM | 7.38 | Inhibition of C57BL/6J mouse BTK assessed as decrease in anti-mouse IgM antibody... | 28279528 |
| Tyrosine-protein kinase BTK | IC50 | = | 261.0 | nM | 6.58 | Inhibition of human BTK assessed as decrease in anti-mouse IgD antibody stimulat... | 28279528 |
| Tyrosine-protein kinase BTK | IC50 | = | 364.0 | nM | 6.44 | Inhibition of mouse BTK assessed as decrease in anti-mouse IgD antibody stimulat... | 28279528 |
| Cytoplasmic tyrosine-protein kinase BMX | IC50 | = | 4682.0 | nM | 5.33 | Inhibition of human BMX | 28279528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Mus musculus | 12 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Tyrosine-protein kinase BTK | 5 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | ADMET | 3 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | No relevant target | 3 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Tyrosine-protein kinase TXK | 2 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Cytoplasmic tyrosine-protein kinase BMX | 2 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Serine/threonine-protein kinase VRK1 | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Glycogen synthase kinase-3 beta | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Serine/threonine-protein kinase Chk1 | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Tyrosine-protein kinase ABL1 | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Protein kinase C (PKC) | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Rho-associated protein kinase 1 | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Serine/threonine-protein kinase pim-2 | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Hepatocyte growth factor receptor | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Tyrosine-protein kinase Lyn | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Tyrosine-protein kinase Blk | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Tyrosine-protein kinase JAK3 | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Tyrosine-protein kinase JAK2 | 1 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Tyrosine-protein kinase JAK1 | 1 |
Data from ChEMBL 36 via Core Engine