Compound Detail
CHEMBL4566710
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Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CCC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
Basic Information
| ChEMBL ID | CHEMBL4566710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBVSNINJAAQHQT-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
4.13
ALogP
8
HBA
2
HBD
99.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 6.55 | 5.915 | 281.0 | 2 |
| ACHN CHEMBL614519 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 5.93 | 5.93 | 1170.0 | 1 |
| IKK epsilon/TBK1 CHEMBL3038486 | IC50 | 5.29 | 5.29 | 5160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | IC50 | = | 281.0 | nM | 6.55 | Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... | 31859507 |
| ACHN | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human ACHN cells harboring CDKN2A mutation as... | 31859507 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 1170.0 | nM | 5.93 | Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp... | 31859507 |
| IKK epsilon/TBK1 | IC50 | = | 5160.0 | nM | 5.29 | Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir... | 31859507 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 5290.0 | nM | 5.28 | Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... | 31859507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31859507 | 10.1021/acs.jmedchem.9b01460 | Serine/threonine-protein kinase TBK1 | 2 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 1 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | IKK epsilon/TBK1 | 1 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | SK-MEL-2 | 1 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | ACHN | 1 |
Data from ChEMBL 36 via Core Engine