Compound Detail
CHEMBL4526341
A-108 Enter ChEMBL ID:
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Cn1cncc1[C@@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL4526341 |
| Name | A-108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEUVRFNVTLGKMZ-AREMUKBSSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names
Molecular Properties
504.5
MW (Da)
5.04
ALogP
7
HBA
1
HBD
104.1
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.04 | 7.04 | 91.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 91.64 | nM | 7.04 | GPCRScan assay: inhibition of Sigma 1 | - |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 91.2 | nM | 7.04 | GPCRScan assay: inhibition of Sigma 1 | - |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 91.64 | nM | 7.04 | Selectivity interaction (GPCR panel (PDSP screen)) EUB0000736a SIGMAR1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | U2OS | 261 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 261 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 261 |
| - | 10.6019/CHEMBL4507257 | Tyrosine-protein kinase ABL1 | 15 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507257 | Epidermal growth factor receptor | 12 |
| - | 10.6019/CHEMBL4507257 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| - | 10.6019/CHEMBL4507257 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4507257 | Mast/stem cell growth factor receptor Kit | 9 |
| - | 10.6019/CHEMBL4507257 | Unchecked | 8 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4507257 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| - | 10.6019/CHEMBL4507257 | Hepatocyte growth factor receptor | 3 |
| - | 10.6019/CHEMBL4507257 | Sigma non-opioid intracellular receptor 1 | 3 |
| - | 10.6019/CHEMBL4507257 | ALK tyrosine kinase receptor | 3 |
| - | 10.6019/CHEMBL4507257 | Ribosomal protein S6 kinase alpha-4 | 2 |
| - | 10.6019/CHEMBL4507257 | Ribosomal protein S6 kinase alpha-1 | 2 |
| - | 10.6019/CHEMBL4507257 | Ribosomal protein S6 kinase alpha-5 | 2 |
Data from ChEMBL 36 via Core Engine