Compound Detail
CHEMBL4537788
BAY-784 Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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 | CHEMBL4537788 |
| Name | BAY-784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZGSYNNVPNLHQG-SANMLTNESA-N |
8
Targets
24
Activities
3
Assay Types
12
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
IC50 18 meas. best 7.68
Ki 4 meas. best 5.96
Kd 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Kd | 8.26 | 8.135 | 5.5 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 7.68 | 7.625 | 21.0 | 6 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 5.96 | 5.96 | 1096.5 | 3 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 5.59 | 5.59 | 2570.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 5.47 | 5.4633 | 3400.0 | 3 |
| Mitogen-activated protein kinase 3 CHEMBL3385 | IC50 | 5.31 | 5.31 | 4870.0 | 3 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 4.97 | 4.97 | 10700.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.001667 | mL.min-1.kg-1 | Homo sapiens |
| CL | 6.333 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 8.167 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 1.667 | mL.min-1.kg-1 | Homo sapiens |
| CL | 12.17 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 11.83 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 48.0 | % | Rattus norvegicus |
| Fu | 0.014 | - | Homo sapiens |
| T1/2 | 16.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32960053 | 10.1021/acs.jmedchem.0c01076 | ADMET | 24 |
| - | 10.6019/CHEMBL4507266 | Unchecked | 23 |
| - | 10.6019/CHEMBL4507266 | Tyrosine-protein kinase ABL1 | 15 |
| - | 10.6019/CHEMBL4507266 | Epidermal growth factor receptor | 14 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507266 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| - | 10.6019/CHEMBL4507266 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4507266 | Mast/stem cell growth factor receptor Kit | 9 |
| 32960053 | 10.1021/acs.jmedchem.0c01076 | Gonadotropin-releasing hormone receptor | 8 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 7 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4507266 | Cannabinoid receptor 1 | 4 |
| - | 10.6019/CHEMBL4507266 | Sigma intracellular receptor 2 | 4 |
| - | 10.6019/CHEMBL4507266 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| - | 10.6019/CHEMBL4507266 | Hepatocyte growth factor receptor | 3 |
| 32960053 | 10.1021/acs.jmedchem.0c01076 | Cytochrome P450 3A4 | 3 |
Data from ChEMBL 36 via Core Engine