Compound Detail
CHEMBL4531673
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CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4531673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTEVMLYDEWVIQE-SPIKMXEPSA-N |
| Parent Compound | CHEMBL27403 |
| Active Moiety | CHEMBL27403 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
3.26
ALogP
4
HBA
0
HBD
23.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 5.62 | 5.62 | 2378.8 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 5.26 | 5.26 | 5476.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | IC50 | = | 2378.77 | nM | 5.62 | GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2 | - |
| Alpha-2A adrenergic receptor | IC50 | = | 5476.53 | nM | 5.26 | GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRA2A | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724801 | U2OS | 304 |
| - | 10.6019/CHEMBL5724801 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5724801 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5058577 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5058577 | U2OS | 304 |
| - | 10.6019/CHEMBL5058577 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 5 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 4 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
Data from ChEMBL 36 via Core Engine