Compound Detail
CHEMBL4587843
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Basic Information
| ChEMBL ID | CHEMBL4587843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNLZXWKRUIEXHK-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
3.44
ALogP
8
HBA
2
HBD
99.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 7.01 | 6.35 | 98.0 | 2 |
| ACHN CHEMBL614519 | IC50 | 6.42 | 6.42 | 381.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| IKK epsilon/TBK1 CHEMBL3038486 | IC50 | 5.32 | 5.32 | 4780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | IC50 | = | 98.0 | nM | 7.01 | Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... | 31859507 |
| ACHN | IC50 | = | 381.0 | nM | 6.42 | Antiproliferative activity against human ACHN cells harboring CDKN2A mutation as... | 31859507 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 730.0 | nM | 6.14 | Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp... | 31859507 |
| SK-MEL-2 | IC50 | = | 1600.0 | nM | 5.8 | Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta... | 31859507 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 2040.0 | nM | 5.69 | Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... | 31859507 |
| IKK epsilon/TBK1 | IC50 | = | 4780.0 | nM | 5.32 | Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir... | 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