Compound Detail
CHEMBL4580220
BAY-3827 Enter ChEMBL ID:
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CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
Basic Information
| ChEMBL ID | CHEMBL4580220 |
| Name | BAY-3827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZFFKOSQNBBYCA-UHFFFAOYSA-N |
14
Targets
32
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
5.45
ALogP
5
HBA
2
HBD
108.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 22 meas. best 8.85
Ki 9 meas. best 6.66
EC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045 | IC50 | 8.85 | 7.7429 | 1.4 | 7 |
| 5'-AMP-activated protein kinase catalytic subunit alpha-2 CHEMBL2116 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 8.05 | 8.0433 | 9.0 | 3 |
| Ribosomal protein S6 kinase alpha-2 CHEMBL3906 | IC50 | 7.62 | 7.62 | 24.0 | 2 |
| Ribosomal protein S6 kinase alpha-6 CHEMBL4924 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Ribosomal protein S6 kinase alpha-5 CHEMBL4237 | IC50 | 7.37 | 7.37 | 43.0 | 2 |
| Ribosomal protein S6 kinase alpha-3 CHEMBL2345 | IC50 | 7.28 | 7.28 | 52.0 | 2 |
| Serine/threonine-protein kinase 24 CHEMBL5082 | IC50 | 7.03 | 7.03 | 94.0 | 2 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.91 | 6.91 | 124.0 | 1 |
| 5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.66 | 6.655 | 218.8 | 2 |
| 4-aminobutyrate aminotransferase, mitochondrial CHEMBL2044 | Ki | 6.65 | 6.65 | 222.4 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.2 | 6.2 | 631.0 | 3 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 5.55 | 5.55 | 2818.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4507319 | Tyrosine-protein kinase ABL1 | 16 |
| - | 10.6019/CHEMBL4507319 | Epidermal growth factor receptor | 13 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507319 | Receptor-type tyrosine-protein kinase FLT3 | 12 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507319 | Unchecked | 11 |
| - | 10.6019/CHEMBL4507319 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL5465560 | Receptor-type tyrosine-protein kinase FLT3 | 10 |
| - | 10.6019/CHEMBL4507319 | Mast/stem cell growth factor receptor Kit | 10 |
| - | 10.6019/CHEMBL4507319 | 5'-AMP-activated protein kinase catalytic subunit alpha-1 | 8 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 7 |
| - | 10.6019/CHEMBL5303304 | U2OS | 7 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 6 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 5 |
| - | 10.6019/CHEMBL4507319 | Proto-oncogene tyrosine-protein kinase receptor Ret | 5 |
| - | 10.6019/CHEMBL4507319 | Ribosomal protein S6 kinase alpha-1 | 5 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4507319 | Hepatocyte growth factor receptor | 4 |
| - | 10.6019/CHEMBL4507319 | ALK tyrosine kinase receptor | 4 |
Data from ChEMBL 36 via Core Engine