Compound Detail
CHEMBL5088682
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NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(NC(=O)N4CCCC4)c3)ncc2C2CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5088682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEEWXIVVPABJAB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
3.98
ALogP
7
HBA
4
HBD
142.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 6.32 | 6.32 | 477.0 | 1 |
| Bone morphogenetic protein receptor type-2 CHEMBL5467 | IC50 | 5.54 | 5.54 | 2918.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | IC50 | = | 128.0 | nM | 6.89 | Inhibition of human TTBK1 (1 to 479 residues) using Casein as substrate measured... | 34333981 |
| High affinity nerve growth factor receptor | IC50 | = | 477.0 | nM | 6.32 | Inhibition of human TrkA (440 to end residues) using KKKSPGEYVNIEFG as substrate... | 34333981 |
| Bone morphogenetic protein receptor type-2 | IC50 | = | 2918.0 | nM | 5.54 | Inhibition of 1recombinant human BMPR2 (172 to 734 residues) using myelin basic ... | 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 | Bone morphogenetic protein receptor type-2 | 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