Compound Detail
CHEMBL4448899
BAY-876 Enter ChEMBL ID:
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Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL4448899 |
| Name | BAY-876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKLJDIJJOOQUFG-UHFFFAOYSA-N |
11
Targets
37
Activities
2
Assay Types
16
PK Parameters
20
Publications
0
Known Names
Molecular Properties
496.4
MW (Da)
4.17
ALogP
6
HBA
2
HBD
126.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 32 meas. best 8.7
Ki 5 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 8.7 | 7.998 | 2.0 | 15 |
| OVCAR-3 CHEMBL614213 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.73 | 6.73 | 188.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 4 CHEMBL5874 | IC50 | 6.7 | 6.328 | 200.0 | 5 |
| HEY CHEMBL613869 | IC50 | 6.0 | 6.0 | 1002.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 5.94 | 5.94 | 1140.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 3 CHEMBL5215 | IC50 | 5.8 | 5.675 | 1600.0 | 4 |
| Histamine H2 receptor CHEMBL1941 | Ki | 5.1 | 5.0933 | 7943.3 | 3 |
| Solute carrier family 2, facilitated glucose transporter member 2 CHEMBL5873 | IC50 | 5.03 | 5.01 | 9400.0 | 3 |
| Histamine H1 receptor CHEMBL231 | Ki | 5.0 | 5.0 | 10000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.333 | mL.min-1.kg-1 | Homo sapiens |
| CL | 5.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 12.67 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 18.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 6.167 | mL.min-1.kg-1 | Homo sapiens |
| CL | 23.33 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 3.833 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.55 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.9833 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 85.0 | % | Rattus norvegicus |
| F | 79.0 | % | Canis lupus familiaris |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| T1/2 | 22.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30602670 | 10.3390/cancers11010033 | Solute carrier family 2, facilitated glucose transporter member 1 | 40 |
| 27552707 | 10.1002/cmdc.201600276 | ADMET | 32 |
| 32404031 | 10.1161/circresaha.119.316463 | Solute carrier family 2, facilitated glucose transporter member 1 | 23 |
| - | 10.6019/CHEMBL4507267 | Tyrosine-protein kinase ABL1 | 15 |
| - | 10.6019/CHEMBL4507267 | Epidermal growth factor receptor | 12 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507267 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| - | 10.6019/CHEMBL4689842 | U2OS | 10 |
| - | 10.6019/CHEMBL4507267 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 9 |
| - | 10.6019/CHEMBL4507267 | Mast/stem cell growth factor receptor Kit | 9 |
| - | 10.6019/CHEMBL4507267 | Unchecked | 8 |
| 30602670 | 10.3390/cancers11010033 | SK-OV-3 | 7 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| 31344028 | 10.1371/journal.pone.0217885 | Solute carrier family 2, facilitated glucose transporter member 1 | 5 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| 30602670 | 10.3390/cancers11010033 | OVCAR-3 | 5 |
| - | 10.6019/CHEMBL4507267 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
Data from ChEMBL 36 via Core Engine