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

CHEMBL4079448

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
CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079448
Phase Preclinical
Structure Type MOL
InChI Key JTDCLAWQNXCGLV-PFHKOEEOSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

607.7
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClIN6O3Se
MW 607.70

Activity Summary

EC50 5 meas. best 7.84
Ki 3 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.38 8.38 4.2 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.84 6.0867 14.4 3
Adenosine receptor A1
CHEMBL226
 Ki 6.51 6.51 311.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.92 5.92 1200.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.28 5.28 5310.0 1
Unchecked
CHEMBL612545
 EC50 4.9 4.9 12600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 4.2 nM 8.38 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... 28380296
Peroxisome proliferator-activated receptor delta EC50 = 14.4 nM 7.84 Competitive binding affinity to GST-tagged human PPARdelta LBD incubated for 1 t... 31806266
Adenosine receptor A1 Ki = 311.0 nM 6.51 Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cell... 28380296
Adenosine receptor A2a Ki = 1200.0 nM 5.92 Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... 28380296
Peroxisome proliferator-activated receptor gamma EC50 = 5310.0 nM 5.28 Competitive binding affinity to GST-tagged human PPARgamma LBD incubated for 1 t... 31806266
Peroxisome proliferator-activated receptor delta EC50 = 5200.0 nM 5.28 Antagonist at PPARdelta LBD (unknown origin) assessed as increase in recruitment... 31806266
Peroxisome proliferator-activated receptor delta EC50 = 7300.0 nM 5.14 Antagonist activity at PPARdelta LBD (unknown origin) assessed as increase in re... 31806266
Unchecked EC50 = 12600.0 nM 4.9 Induction of adipogenesis in human MSC incubated for 5 days cotreated with IDX b... 31806266

Literature References

PubMed DOI Target Context # Activities
31806266 10.1016/j.bmc.2019.115226 Peroxisome proliferator-activated receptor gamma 6
31806266 10.1016/j.bmc.2019.115226 Unchecked 5
31806266 10.1016/j.bmc.2019.115226 Peroxisome proliferator-activated receptor delta 5
28380296 10.1021/acs.jmedchem.7b00241 Adenosine receptor A3 2
28380296 10.1021/acs.jmedchem.7b00241 Adenosine receptor A2a 1
28380296 10.1021/acs.jmedchem.7b00241 Adenosine receptor A1 1
31806266 10.1016/j.bmc.2019.115226 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine