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Quick search ChEMBL 36
Compound Detail

CHEMBL4455582

BAY-693
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Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455582
Name BAY-693
Phase Preclinical
Structure Type MOL
InChI Key AROOGPVJRFLMEV-UHFFFAOYSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

529.6
MW (Da)
3.59
ALogP
8
HBA
1
HBD
100.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30F3N7O2
MW 529.57
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.37

Activity Summary

IC50 8 meas. best 5.19
Ki 6 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.63 5.6233 2344.2 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.31 5.31 4897.8 3
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.19 5.19 6400.0 1
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 5.19 5.0367 6400.0 3
SNU-449
CHEMBL1075585
 IC50 4.71 4.71 19500.0 1
SK-BR-3
CHEMBL613834
 IC50 4.65 4.65 22400.0 1
BT-474
CHEMBL614529
 IC50 4.56 4.56 27600.0 1
SN12C
CHEMBL614054
 IC50 4.53 4.53 29300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 2344.23 nM 5.63 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 2368.65 nM 5.62 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 2368.65 nM 5.62 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000708a SIGMAR1 -
Sigma intracellular receptor 2 Ki = 4903.43 nM 5.31 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 4897.79 nM 5.31 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 4903.43 nM 5.31 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000708a TMEM97 -
Mitogen-activated protein kinase 7 IC50 = 6400.0 nM 5.19 Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant huma... 30563338
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 6400.0 nM 5.19 Cellular mechanistic assay: Inhibition of glucose uptake by Hela-MaTu cells -
Mitogen-activated protein kinase 7 IC50 = 11000.0 nM 4.96 Inhibition of ERK5 in human SN12C cells transduced with MEF2-responsive transcri... 30563338
Mitogen-activated protein kinase 7 IC50 = 11000.0 nM 4.96 Cellular luciferase reporter assay using the SN12C-MEF2-luc cell line and ONE-Gl... -
SNU-449 IC50 = 19500.0 nM 4.71 Proliferation assay: SNU-449 (hepatocellular carcinoma) -
SK-BR-3 IC50 = 22400.0 nM 4.65 Proliferation assay: SK-BR-3 (breast cancer) -
BT-474 IC50 = 27600.0 nM 4.56 Proliferation assay: BT-474 (breast cancer) -
SN12C IC50 = 29300.0 nM 4.53 Proliferation assay: SN12C (renal cell carcinoma) -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507268 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507268 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507268 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL4507268 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507268 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4507268 Unchecked 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL4689842 Fibroblast 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507268 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507268 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507268 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507268 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507268 Sigma non-opioid intracellular receptor 1 3
- 10.6019/CHEMBL4689842 HEK-293T 3
- 10.6019/CHEMBL4507268 Leucine-rich repeat serine/threonine-protein kinase 2 2
- 10.6019/CHEMBL4507268 Ribosomal protein S6 kinase alpha-4 2

Data from ChEMBL 36 via Core Engine