Compound Detail
CHEMBL4578164
MRL-CB1-NC Enter ChEMBL ID:
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CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL4578164 |
| Name | MRL-CB1-NC |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSEQWGUPLOFKEC-UHFFFAOYSA-N |
10
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
550.9
MW (Da)
5.80
ALogP
6
HBA
1
HBD
98.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 23 meas. best 7.7
IC50 1 meas. best 7.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.7 | 7.6733 | 19.9 | 3 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 7.49 | 7.49 | 32.5 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.12 | 6.1133 | 766.0 | 3 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 5.95 | 5.9333 | 1134.0 | 3 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.85 | 5.85 | 1412.5 | 3 |
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 5.78 | 5.78 | 1659.6 | 2 |
| Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962 | Ki | 5.78 | 5.78 | 1666.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.77 | 5.77 | 1694.0 | 3 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.74 | 5.74 | 1815.0 | 3 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.0 | 5.0 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4507287 | Tyrosine-protein kinase ABL1 | 15 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507287 | Epidermal growth factor receptor | 12 |
| - | 10.6019/CHEMBL4507287 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 10 |
| - | 10.6019/CHEMBL4507287 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4507287 | Mast/stem cell growth factor receptor Kit | 9 |
| - | 10.6019/CHEMBL4507287 | Unchecked | 8 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4507287 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| - | 10.6019/CHEMBL4507287 | GABA-A receptor; anion channel | 4 |
| - | 10.6019/CHEMBL4507287 | Alpha-2C adrenergic receptor | 3 |
| - | 10.6019/CHEMBL4507287 | Alpha-2B adrenergic receptor | 3 |
| - | 10.6019/CHEMBL4507287 | Beta-3 adrenergic receptor | 3 |
| - | 10.6019/CHEMBL4507287 | ALK tyrosine kinase receptor | 3 |
| - | 10.6019/CHEMBL4507287 | 5-hydroxytryptamine receptor 2C | 3 |
Data from ChEMBL 36 via Core Engine