Compound Detail
CHEMBL4281039
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Basic Information
| ChEMBL ID | CHEMBL4281039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQUAKFCOMISRTF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
296.3
MW (Da)
2.65
ALogP
5
HBA
2
HBD
106.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 5.64 | 5.64 | 2290.9 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 5.14 | 5.14 | 7200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected S... | 30270002 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 2290.87 | nM | 5.64 | Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected S... | 30270002 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infe... | 30270002 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 7244.36 | nM | 5.14 | Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infe... | 30270002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30270002 | 10.1016/j.bmc.2018.09.020 | Serine/threonine-protein kinase TBK1 | 4 |
| 30270002 | 10.1016/j.bmc.2018.09.020 | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 3 |
| 30270002 | 10.1016/j.bmc.2018.09.020 | TBK1/IKBKE | 2 |
| 30270002 | 10.1016/j.bmc.2018.09.020 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine