Compound Detail
CHEMBL1427791
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Br.Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C
Basic Information
| ChEMBL ID | CHEMBL1427791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INQUHQQVARRKGV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL374350 |
| Active Moiety | CHEMBL374350 |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
5.63
ALogP
6
HBA
3
HBD
87.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | EC50 | 7.22 | 6.73 | 60.4 | 4 |
| Jurkat CHEMBL397 | EC50 | 5.59 | 5.59 | 2570.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.55 | 5.55 | 2812.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 5.24 | 5.24 | 5723.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | EC50 | = | 60.39 | nM | 7.22 | PUBCHEM_BIOASSAY: PMA/Ionomycin-induced IL-8 production in HEK293- NF-kB-Luc sta... | - |
| HEK293 | EC50 | = | 128.6 | nM | 6.89 | PUBCHEM_BIOASSAY: PMA/Ionomycin induced NF-kB luciferase assay in 293- NF-kB-Luc... | - |
| HEK293 | EC50 | = | 230.0 | nM | 6.64 | PUBCHEM_BIOASSAY: PDBu Induced IL-8 Production in HEK293-NF-kB-luc Stable Cells.... | - |
| HEK293 | EC50 | = | 672.3 | nM | 6.17 | PUBCHEM_BIOASSAY: PMA/Ionomycin-stimulated NF-kB DNA-binding activity. (Class of... | - |
| Jurkat | EC50 | = | 2570.0 | nM | 5.59 | PUBCHEM_BIOASSAY: IL-2 Production Assay in Jurkat T-cells Stimulated with anti-C... | - |
| NON-PROTEIN TARGET | EC50 | = | 2812.0 | nM | 5.55 | PUBCHEM_BIOASSAY: Anti-IgM induced B cell proliferation of mouse primary lymphoc... | - |
| THP-1 | EC50 | = | 5723.0 | nM | 5.24 | PUBCHEM_BIOASSAY: Cytotoxicity Assay in THP.1 Cells. (Class of assay: confirmato... | - |
| THP-1 | EC50 | = | 5741.0 | nM | 5.24 | PUBCHEM_BIOASSAY: LPS induced NF-kB in THP.1 cells. (Class of assay: confirmator... | - |
Data from ChEMBL 36 via Core Engine