Compound Detail
CHEMBL3125721
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COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(-c4nc(C(N)=O)cs4)cnc3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL3125721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNGHYRYQEMRIDG-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
3.96
ALogP
8
HBA
4
HBD
147.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 8.15 | 8.1 | 7.0 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.55 | 6.55 | 284.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gen... | 24462666 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as sub... | 24462666 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 42.0 | nM | 7.38 | Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as... | 24462666 |
| Aurora kinase B | IC50 | = | 284.0 | nM | 6.55 | Inhibition of aurora B (unknown origin) | 24462666 |
| Cyclin-dependent kinase 2 | IC50 | = | 1450.0 | nM | 5.84 | Inhibition of CDK2 (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