Compound Detail
CHEMBL2011942
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NC(=O)c1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NCCCNC(=O)C1CCC1
Basic Information
| ChEMBL ID | CHEMBL2011942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUDBEIQBJIEKNX-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
3.31
ALogP
7
HBA
4
HBD
138.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
EC50 1 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.32 | 6.32 | 478.0 | 1 |
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | EC50 | 5.84 | 5.84 | 1460.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.03 | 5.03 | 9410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by mi... | 22305584 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by micr... | 22305584 |
| Aurora kinase B | IC50 | = | 478.0 | nM | 6.32 | Inhibition of Aurora B kinase | 22305584 |
| Serine/threonine-protein kinase TBK1 | EC50 | = | 1460.0 | nM | 5.84 | Inhibition of TBK1-mediated NFkappaB activation expressed in ds-RNA activated HE... | 22305584 |
| Cyclin-dependent kinase 2 | IC50 | = | 9410.0 | nM | 5.03 | Inhibition of CDK2 | 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine