Compound Detail
CHEMBL4237800
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Cc1c(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)cccc1-n1cnc2ccccc2c1=O
Basic Information
| ChEMBL ID | CHEMBL4237800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXIUPNHPXDVAAM-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
4.82
ALogP
5
HBA
3
HBD
114.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.03 | 7.475 | 9.3 | 2 |
| Tyrosine-protein kinase Tec CHEMBL4246 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 9.3 | nM | 8.03 | Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain ex... | 30097367 |
| Tyrosine-protein kinase Tec | IC50 | = | 56.0 | nM | 7.25 | Inhibition of TEC (unknown origin) | 30097367 |
| Tyrosine-protein kinase BTK | IC50 | = | 120.0 | nM | 6.92 | Inhibition of BTK in human Ramos cells assessed as reduction in intracellular ca... | 30097367 |
| Cytoplasmic tyrosine-protein kinase BMX | IC50 | = | 200.0 | nM | 6.7 | Inhibition of BMX (unknown origin) | 30097367 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 290.0 | nM | 6.54 | Inhibition of ITK (unknown origin) | 30097367 |
| Tyrosine-protein kinase Lck | IC50 | = | 910.0 | nM | 6.04 | Inhibition of LCK (unknown origin) | 30097367 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of JAK2 (unknown origin) | 30097367 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of JAK3 (unknown origin) | 30097367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30097367 | 10.1016/j.bmcl.2018.07.041 | Unchecked | 6 |
| 30097367 | 10.1016/j.bmcl.2018.07.041 | Tyrosine-protein kinase BTK | 3 |
| 30097367 | 10.1016/j.bmcl.2018.07.041 | ADMET | 2 |
| 30097367 | 10.1016/j.bmcl.2018.07.041 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 30097367 | 10.1016/j.bmcl.2018.07.041 | Tyrosine-protein kinase JAK3 | 1 |
| 30097367 | 10.1016/j.bmcl.2018.07.041 | Tyrosine-protein kinase TXK | 1 |
| 30097367 | 10.1016/j.bmcl.2018.07.041 | Tyrosine-protein kinase Tec | 1 |
| 30097367 | 10.1016/j.bmcl.2018.07.041 | Cytoplasmic tyrosine-protein kinase BMX | 1 |
| 30097367 | 10.1016/j.bmcl.2018.07.041 | Tyrosine-protein kinase ITK/TSK | 1 |
| 30097367 | 10.1016/j.bmcl.2018.07.041 | Tyrosine-protein kinase JAK2 | 1 |
| 30097367 | 10.1016/j.bmcl.2018.07.041 | Tyrosine-protein kinase Lck | 1 |
Data from ChEMBL 36 via Core Engine