Compound Detail
CHEMBL3687127
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N#Cc1cc(-c2ccnc(Nc3cnn([C@H]4CC[C@@H](O)CC4)c3)n2)ccc1OCC1CCC1
Basic Information
| ChEMBL ID | CHEMBL3687127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSPWFBVBJPGXNR-SZPZYZBQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
4.61
ALogP
8
HBA
2
HBD
108.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | IC50 | = | 11.0 | nM | 7.96 | Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (fo... | - |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 39.0 | nM | 7.41 | Flashplate Assay: 1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin... | - |
Data from ChEMBL 36 via Core Engine