Compound Detail
CHEMBL5093111
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Basic Information
| ChEMBL ID | CHEMBL5093111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUFFLYGGNSKHRQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
3.19
ALogP
8
HBA
3
HBD
122.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 6.82 | 6.82 | 153.0 | 1 |
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 6.73 | 6.21 | 187.0 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 5.88 | 5.88 | 1314.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity nerve growth factor receptor | IC50 | = | 153.0 | nM | 6.82 | Inhibition of human TrkA (440 to end residues) using KKKSPGEYVNIEFG as substrate... | 34333981 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 187.0 | nM | 6.73 | Inhibition of human TTBK1 (1 to 479 residues) using Casein as substrate measured... | 34333981 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 1314.0 | nM | 5.88 | Inhibition of full length recombinant human IKKepsilon using casein as substrate... | 34333981 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 2050.0 | nM | 5.69 | Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK... | 34333981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34333981 | 10.1021/acs.jmedchem.1c00440 | Serine/threonine-protein kinase TBK1 | 2 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | High affinity nerve growth factor receptor | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | Aurora kinase B | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | Serine/threonine-protein kinase 17A | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | MAP/microtubule affinity-regulating kinase 3 | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | MAP/microtubule affinity-regulating kinase 4 | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | No relevant target | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | ADMET | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine