Compound Detail
CHEMBL4564312
BAY-786 Enter ChEMBL ID:
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O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL4564312 |
| Name | BAY-786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZGSYNNVPNLHQG-AREMUKBSSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
672.1
MW (Da)
5.26
ALogP
6
HBA
1
HBD
113.5
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.7
IC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 5.7 | 5.7 | 1995.3 | 3 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 5.62 | 5.62 | 2400.0 | 2 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.0 | 5.0 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 2001.24 | nM | 5.7 | GPCRScan assay: inhibition of Sigma 2 | - |
| Sigma intracellular receptor 2 | Ki | = | 1995.26 | nM | 5.7 | GPCRScan assay: inhibition of Sigma 2 | - |
| Sigma intracellular receptor 2 | Ki | = | 2001.0 | nM | 5.7 | Selectivity interaction (GPCR panel (PDSP screen)) EUB0000335a TMEM97 | - |
| Gonadotropin-releasing hormone receptor | IC50 | = | 2400.0 | nM | 5.62 | Mechanistic assay measuring cellular IP1 | - |
| Gonadotropin-releasing hormone receptor | IC50 | = | 2400.0 | nM | 5.62 | Affinity On-target Cellular interaction (Mechanistic biochemical IP1 assay (CHO ... | - |
| D(1A) dopamine receptor | Ki | = | 10000.0 | nM | 5.0 | GPCRScan assay: inhibition of D1 | - |
| D(1A) dopamine receptor | Ki | = | 10000.0 | nM | 5.0 | GPCRScan assay: inhibition of D1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4507266 | Tyrosine-protein kinase ABL1 | 15 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507266 | Epidermal growth factor receptor | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507266 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4507266 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4507266 | Mast/stem cell growth factor receptor Kit | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 6 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4507266 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| - | 10.6019/CHEMBL4507266 | D(1A) dopamine receptor | 3 |
| - | 10.6019/CHEMBL4507266 | Hepatocyte growth factor receptor | 3 |
| - | 10.6019/CHEMBL4507266 | ALK tyrosine kinase receptor | 3 |
| - | 10.6019/CHEMBL4507266 | Sigma intracellular receptor 2 | 3 |
| - | 10.6019/CHEMBL4507266 | Ribosomal protein S6 kinase alpha-4 | 2 |
| - | 10.6019/CHEMBL4507266 | Ribosomal protein S6 kinase alpha-5 | 2 |
| - | 10.6019/CHEMBL4507266 | Ribosomal protein S6 kinase alpha-1 | 2 |
Data from ChEMBL 36 via Core Engine