Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4445670

BAY-885
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
CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445670
Name BAY-885
Phase Preclinical
Structure Type MOL
InChI Key QXURFIGBRGWPQD-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

515.5
MW (Da)
3.28
ALogP
8
HBA
1
HBD
100.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C25H28F3N7O2
MW 515.54
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.27

Activity Summary

IC50 9 meas. best 7.46
Ki 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 7.46 7.46 35.0 1
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 7.46 7.2371 35.0 7
Mitogen-activated protein kinase 7
CHEMBL5169206
 IC50 6.92 6.92 120.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.6 5.6 2500.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 13.33 mL.min-1.kg-1 Homo sapiens
CL 61.67 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 7 IC50 = 35.0 nM 7.46 Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant huma... 30563338
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 35.0 nM 7.46 Cellular mechanistic assay: Inhibition of glucose uptake by Hela-MaTu cells -
Mitogen-activated protein kinase 7 IC50 = 35.0 nM 7.46 Activation of ERK5 (unknown origin) 33730624
Mitogen-activated protein kinase 7 IC50 = 35.0 nM 7.46 Inhibition of human recombinant N-terminal GST-tagged ERK5 (1 to 398 residues) e... 35468293
Mitogen-activated protein kinase 7 IC50 = 35.0 nM 7.46 Affinity Biochemical interaction (TR-FRET assay (250 µM ATP)) EUB0000250b MAPK7 -
Mitogen-activated protein kinase 7 IC50 = 115.0 nM 6.94 Inhibition of ERK5 in human SN12C cells transduced with MEF2-responsive transcri... 30563338
Mitogen-activated protein kinase 7 IC50 = 115.0 nM 6.94 Cellular luciferase reporter assay using the SN12C-MEF2-luc cell line and ONE-Gl... -
Mitogen-activated protein kinase 7 IC50 = 115.0 nM 6.94 Affinity On-target Cellular interaction (Cellular luciferase reporter assay (usi... -
Mitogen-activated protein kinase 7 IC50 = 120.0 nM 6.92 Activation of ERK5 in MEF cells 33730624
Sigma non-opioid intracellular receptor 1 Ki = 2502.07 nM 5.6 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 2511.89 nM 5.6 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 2500.0 nM 5.6 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000250b SIGMAR1 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507268 Tyrosine-protein kinase ABL1 16
- 10.6019/CHEMBL4507268 Epidermal growth factor receptor 13
- 10.6019/CHEMBL4507268 Receptor-type tyrosine-protein kinase FLT3 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 Fibroblast 10
- 10.6019/CHEMBL4507268 Unchecked 10
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL4507268 Mast/stem cell growth factor receptor Kit 10
- 10.6019/CHEMBL4507268 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
30563338 10.1021/acs.jmedchem.8b01606 ADMET 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL4507268 Proto-oncogene tyrosine-protein kinase receptor Ret 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507268 ALK tyrosine kinase receptor 4
- 10.6019/CHEMBL4507268 Hepatocyte growth factor receptor 4
- 10.6019/CHEMBL4507268 Macrophage colony-stimulating factor 1 receptor 3
- 10.6019/CHEMBL4507268 Insulin receptor 3
- 10.6019/CHEMBL4507268 Tyrosine-protein kinase JAK1 3
- 10.6019/CHEMBL4507268 Insulin-like growth factor 1 receptor 3

Data from ChEMBL 36 via Core Engine