Compound Detail
CHEMBL5092226
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc2c(c1)C(C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1)CCC2.Cl
Basic Information
| ChEMBL ID | CHEMBL5092226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKBJWRMNGCDKNL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1628668 |
| Active Moiety | CHEMBL1628668 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
6.54
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C5a anaphylatoxin chemotactic receptor 1 CHEMBL2373 | IC50 | 6.57 | 6.57 | 270.7 | 1 |
| Adhesion G-protein coupled receptor F1 CHEMBL4523872 | IC50 | 5.69 | 5.69 | 2051.5 | 1 |
| Psychosine receptor CHEMBL3714081 | IC50 | 5.47 | 5.47 | 3350.3 | 1 |
| G-protein coupled receptor 183 CHEMBL3259470 | IC50 | 5.46 | 5.46 | 3508.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C5a anaphylatoxin chemotactic receptor 1 | IC50 | = | 270.67 | nM | 6.57 | GPCR PRESTO-Tango dose-response in antagonist mode with target: C5AR1 | - |
| Adhesion G-protein coupled receptor F1 | IC50 | = | 2051.49 | nM | 5.69 | GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1 | - |
| Psychosine receptor | IC50 | = | 3350.29 | nM | 5.47 | GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65 | - |
| G-protein coupled receptor 183 | IC50 | = | 3508.0 | nM | 5.46 | GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058577 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5058577 | U2OS | 304 |
| - | 10.6019/CHEMBL5058577 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5724801 | U2OS | 304 |
| - | 10.6019/CHEMBL5724801 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5724801 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 8 |
| - | 10.6019/CHEMBL5058564 | U2OS | 8 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine