Compound Detail
CHEMBL4558518
GSI-NC Enter ChEMBL ID:
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CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4558518 |
| Name | GSI-NC |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TTWGDSSADVBNQY-UHFFFAOYSA-N |
20
Targets
59
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
569.1
MW (Da)
6.22
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.45
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 57 meas. best 7.68
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.68 | 7.6767 | 21.0 | 3 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.65 | 6.65 | 223.0 | 3 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.63 | 6.6233 | 234.4 | 3 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 6.63 | 6.63 | 234.0 | 3 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.32 | 6.32 | 478.0 | 3 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.29 | 6.29 | 512.9 | 3 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.18 | 6.18 | 653.0 | 3 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.15 | 6.15 | 708.0 | 3 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.08 | 6.0767 | 826.0 | 3 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.06 | 6.06 | 871.0 | 3 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 6.02 | 6.0133 | 946.0 | 3 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 6.02 | 6.02 | 955.0 | 3 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.91 | 5.9067 | 1219.0 | 3 |
| Presenilin-1 CHEMBL2473 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.62 | 5.6133 | 2427.0 | 3 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.56 | 5.56 | 2754.2 | 3 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.48 | 5.48 | 3305.0 | 7 |
| Histamine H2 receptor CHEMBL1941 | Ki | 5.42 | 5.42 | 3794.0 | 3 |
| Sodium-dependent dopamine transporter CHEMBL238 | 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/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4689842 | U2OS | 10 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4507288 | Kappa-type opioid receptor | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 9 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4507288 | Histamine H2 receptor | 3 |
| - | 10.6019/CHEMBL4507288 | 5-hydroxytryptamine receptor 1B | 3 |
| - | 10.6019/CHEMBL4507288 | D(3) dopamine receptor | 3 |
| - | 10.6019/CHEMBL4507288 | Sigma non-opioid intracellular receptor 1 | 3 |
| - | 10.6019/CHEMBL4507288 | Alpha-2B adrenergic receptor | 3 |
| - | 10.6019/CHEMBL4507288 | Alpha-2A adrenergic receptor | 3 |
| - | 10.6019/CHEMBL4507288 | Sodium-dependent noradrenaline transporter | 3 |
| - | 10.6019/CHEMBL4507288 | 5-hydroxytryptamine receptor 2B | 3 |
| - | 10.6019/CHEMBL4507288 | 5-hydroxytryptamine receptor 2A | 3 |
| - | 10.6019/CHEMBL4507288 | Sigma intracellular receptor 2 | 3 |
| - | 10.6019/CHEMBL4507288 | 5-hydroxytryptamine receptor 7 | 3 |
| - | 10.6019/CHEMBL4507288 | 5-hydroxytryptamine receptor 2C | 3 |
Data from ChEMBL 36 via Core Engine