Compound Detail
CHEMBL3125731
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Basic Information
| ChEMBL ID | CHEMBL3125731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJBVMFNLYNJFSW-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
3.74
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 7.01 | 6.89 | 98.0 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 6.38 | 6.38 | 412.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.86 | 5.86 | 1380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | IC50 | = | 98.0 | nM | 7.01 | Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as sub... | 24462666 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gen... | 24462666 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 412.0 | nM | 6.38 | Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as... | 24462666 |
| Aurora kinase B | IC50 | = | 1380.0 | nM | 5.86 | Inhibition of aurora B (unknown origin) | 24462666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24462666 | 10.1016/j.bmcl.2013.12.123 | Serine/threonine-protein kinase TBK1 | 2 |
| 24462666 | 10.1016/j.bmcl.2013.12.123 | Cyclin-dependent kinase 2 | 1 |
| 24462666 | 10.1016/j.bmcl.2013.12.123 | Aurora kinase B | 1 |
| 24462666 | 10.1016/j.bmcl.2013.12.123 | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 1 |
Data from ChEMBL 36 via Core Engine