Compound Detail
CHEMBL2011939
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Basic Information
| ChEMBL ID | CHEMBL2011939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSNZIHNPWOUVQN-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.4
MW (Da)
4.69
ALogP
6
HBA
3
HBD
91.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.34
EC50 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 6.27 | 6.27 | 541.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | EC50 | = | 26.0 | nM | 7.58 | Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HE... | 22305584 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 46.0 | nM | 7.34 | Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by mi... | 22305584 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 541.0 | nM | 6.27 | Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by micr... | 22305584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22305584 | 10.1016/j.bmcl.2012.01.018 | Serine/threonine-protein kinase TBK1 | 2 |
| 22305584 | 10.1016/j.bmcl.2012.01.018 | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 1 |
| 22305584 | 10.1016/j.bmcl.2012.01.018 | Aurora kinase B | 1 |
| 22305584 | 10.1016/j.bmcl.2012.01.018 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine