Compound Detail
CHEMBL4522773
BAY-827 Enter ChEMBL ID:
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CC1=C(C#N)[C@@H](c2ccc3[nH]nc(C)c3c2)C(C#N)=C(c2ccc(Cl)cc2)N1
Basic Information
| ChEMBL ID | CHEMBL4522773 |
| Name | BAY-827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGQYHBPBRKOJMZ-OAQYLSRUSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
385.9
MW (Da)
4.94
ALogP
4
HBA
2
HBD
88.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 6.2
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.2 | 6.185 | 631.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.67 | 5.645 | 2138.0 | 2 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 5.0 | 5.0 | 10000.0 | 2 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.0 | 5.0 | 10000.0 | 2 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 630.96 | nM | 6.2 | GPCRScan assay: inhibition of 5-HT6 | - |
| 5-hydroxytryptamine receptor 6 | Ki | = | 674.0 | nM | 6.17 | GPCRScan assay: inhibition of 5-HT6 | - |
| Unchecked | Ki | = | 2137.96 | nM | 5.67 | GPCRScan assay: inhibition of GABA/PBR | - |
| Unchecked | Ki | = | 2396.5 | nM | 5.62 | GPCRScan assay: inhibition of GABA/PBR | - |
| 5-hydroxytryptamine receptor 2C | Ki | = | 10000.0 | nM | 5.0 | GPCRScan assay: inhibition of 5-HT2C | - |
| 5-hydroxytryptamine receptor 2C | Ki | = | 10000.0 | nM | 5.0 | GPCRScan assay: inhibition of 5-HT2C | - |
| D(1B) dopamine receptor | Ki | = | 10000.0 | nM | 5.0 | GPCRScan assay: inhibition of D5 | - |
| D(1B) dopamine receptor | Ki | = | 10000.0 | nM | 5.0 | GPCRScan assay: inhibition of D5 | - |
| Hepatocyte growth factor receptor | IC50 | = | 11000.0 | nM | 4.96 | Homogeneous Time Resolved Fluorescence Assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4507263 | Tyrosine-protein kinase ABL1 | 15 |
| - | 10.6019/CHEMBL4507263 | Epidermal growth factor receptor | 12 |
| - | 10.6019/CHEMBL4507263 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| - | 10.6019/CHEMBL4507263 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4507263 | Mast/stem cell growth factor receptor Kit | 9 |
| - | 10.6019/CHEMBL5724696 | U2OS | 8 |
| - | 10.6019/CHEMBL4507263 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| - | 10.6019/CHEMBL4507263 | Hepatocyte growth factor receptor | 4 |
| - | 10.6019/CHEMBL4507263 | 5-hydroxytryptamine receptor 2C | 3 |
| - | 10.6019/CHEMBL4507263 | Unchecked | 3 |
| - | 10.6019/CHEMBL4507263 | 5-hydroxytryptamine receptor 6 | 3 |
| - | 10.6019/CHEMBL4507263 | D(1B) dopamine receptor | 3 |
| - | 10.6019/CHEMBL4507263 | ALK tyrosine kinase receptor | 3 |
| - | 10.6019/CHEMBL4507263 | Ribosomal protein S6 kinase alpha-2 | 2 |
| - | 10.6019/CHEMBL4507263 | Leucine-rich repeat serine/threonine-protein kinase 2 | 2 |
| - | 10.6019/CHEMBL4507263 | Ribosomal protein S6 kinase alpha-3 | 2 |
| - | 10.6019/CHEMBL4507263 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| - | 10.6019/CHEMBL4507263 | Fibroblast growth factor receptor 3 | 2 |
| - | 10.6019/CHEMBL4507263 | Ribosomal protein S6 kinase alpha-1 | 2 |
| - | 10.6019/CHEMBL4507263 | Ribosomal protein S6 kinase alpha-6 | 2 |
Data from ChEMBL 36 via Core Engine