Compound Detail
CHEMBL3125724
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COc1ccc(-c2nc3c(OCCCNC(=O)C4CCCC4)c(-c4csc(C(=O)O)c4)cnc3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL3125724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGFPVDWEMXBLRG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
5.14
ALogP
7
HBA
3
HBD
126.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | IC50 | = | 460.0 | nM | 6.34 | Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as sub... | 24462666 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as... | 24462666 |
| Aurora kinase B | IC50 | = | 1300.0 | nM | 5.89 | 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