Compound Detail
CHEMBL4227907
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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL4227907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMGHHBHPDDAGGO-IIWOMYBWSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
1093.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Kd 2 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | Kd | 8.34 | 8.34 | 4.6 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | Kd | 7.16 | 7.16 | 70.0 | 1 |
| von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A CHEMBL4296117 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of TBK1 (unknown origin) | 28692295 |
| Serine/threonine-protein kinase TBK1 | Kd | = | 4.6 | nM | 8.34 | Binding affinity to human full length wild-type TBK1 expressed in mammalian expr... | 28692295 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 8.7 | nM | 8.06 | Inhibition of IKKepsilon (unknown origin) | 28692295 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | Kd | = | 70.0 | nM | 7.16 | Binding affinity to human full length wild-type IKKepsilon expressed in mammalia... | 28692295 |
| von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction wi... | 28692295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28692295 | 10.1021/acs.jmedchem.7b00635 | von Hippel-Lindau disease tumor suppressor/Serine/threonine-protein kinase TBK1 | 11 |
| 28692295 | 10.1021/acs.jmedchem.7b00635 | Serine/threonine-protein kinase TBK1 | 2 |
| 28692295 | 10.1021/acs.jmedchem.7b00635 | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 2 |
| 28692295 | 10.1021/acs.jmedchem.7b00635 | von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A | 1 |
| 28692295 | 10.1021/acs.jmedchem.7b00635 | von Hippel-Lindau disease tumor suppressor/Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 1 |
| 28692295 | 10.1021/acs.jmedchem.7b00635 | NCI-H23 | 1 |
| 28692295 | 10.1021/acs.jmedchem.7b00635 | A549 | 1 |
| 28692295 | 10.1021/acs.jmedchem.7b00635 | NCI-H1792 | 1 |
| 28692295 | 10.1021/acs.jmedchem.7b00635 | Unchecked | 1 |
| 28692295 | 10.1021/acs.jmedchem.7b00635 | HCC827 | 1 |
Data from ChEMBL 36 via Core Engine