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Compound Detail

CHEMBL4748172

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O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4748172
Phase Preclinical
Structure Type MOL
InChI Key IWVKHQXTSJJJBY-MBNYWOFBSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

454.7
MW (Da)
1.97
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17BrClN5O3
MW 454.71
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.27

Activity Summary

Ki 4 meas. best 6.43
EC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 6.43 6.135 374.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 5.44 5.23 3600.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 4.58 4.58 26360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta Ki = 374.0 nM 6.43 Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant b... 36967575
Peroxisome proliferator-activated receptor delta Ki = 1430.0 nM 5.84 Binding affinity to PPAR-delta (unknown origin) by TR-FRET assay 33325691
Peroxisome proliferator-activated receptor gamma Ki = 3600.0 nM 5.44 Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant b... 36967575
Peroxisome proliferator-activated receptor gamma Ki = 9550.0 nM 5.02 Binding affinity to PPAR-gamma (unknown origin) by TR-FRET assay 33325691
Peroxisome proliferator-activated receptor delta EC50 = 26360.0 nM 4.58 Antagonist activity at PPARdelta LBD (unknown origin) assessed as increase in fl... 36967575

Literature References

PubMed DOI Target Context # Activities
33325691 10.1021/acs.jmedchem.0c01874 Peroxisome proliferator-activated receptor delta 3
33325691 10.1021/acs.jmedchem.0c01874 Peroxisome proliferator-activated receptor gamma 2
36967575 10.1021/acs.jmedchem.2c02071 Peroxisome proliferator-activated receptor delta 2
33325691 10.1021/acs.jmedchem.0c01874 Adenosine receptor A3 1
33325691 10.1021/acs.jmedchem.0c01874 Peroxisome proliferator-activated receptor alpha 1
33325691 10.1021/acs.jmedchem.0c01874 Unchecked 1
36967575 10.1021/acs.jmedchem.2c02071 Peroxisome proliferator-activated receptor alpha 1
36967575 10.1021/acs.jmedchem.2c02071 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine