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Compound Detail

CHEMBL4758410

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

Basic Information

ChEMBL ID CHEMBL4758410
Phase Preclinical
Structure Type MOL
InChI Key YNJLPUNKRNXONY-MBNYWOFBSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

501.7
MW (Da)
1.82
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClIN5O3
MW 501.71
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.36

Activity Summary

EC50 5 meas. best 5.03
Ki 4 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 6.43 5.9 374.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 5.45 5.185 3560.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.03 4.865 9300.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.0 5.0 9950.0 1
Unchecked
CHEMBL612545
 EC50 4.79 4.79 16140.0 1
Mesenchymal stem cells
CHEMBL5058627
 EC50 4.33 4.33 47300.0 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 PPAR-delta (unknown origin) by TR-FRET assay 33325691
Peroxisome proliferator-activated receptor gamma Ki = 3560.0 nM 5.45 Binding affinity to PPAR-gamma (unknown origin) by TR-FRET assay 33325691
Peroxisome proliferator-activated receptor delta Ki = 4300.0 nM 5.37 Binding affinity to PPARdelta (unknown origin) by TR-FRET based LanthaScreen com... 35859875
Peroxisome proliferator-activated receptor delta EC50 = 9300.0 nM 5.03 Antagonist activity at PPARdelta (unknown origin) by TR-FRET assay 35859875
Peroxisome proliferator-activated receptor gamma EC50 = 9950.0 nM 5.0 Agonist activity at PPARgamma LBD (unknown origin) assessed as increase in recru... 33325691
Peroxisome proliferator-activated receptor gamma Ki = 11900.0 nM 4.92 Binding affinity to PPARgamma (unknown origin) by TR-FRET based LanthaScreen com... 35859875
Unchecked EC50 = 16140.0 nM 4.79 Induction of adipogenesis in human BMMSC cotreated with IDX 33325691
Peroxisome proliferator-activated receptor delta EC50 = 20200.0 nM 4.7 Antagonist activity at PPARdelta LBD (unknown origin) assessed as increase in re... 33325691
Mesenchymal stem cells EC50 = 47300.0 nM 4.33 Induction of adipogenesis in human differentiated BMMSC cells assessed as increa... 35859875

Literature References

PubMed DOI Target Context # Activities
33325691 10.1021/acs.jmedchem.0c01874 Unchecked 5
33325691 10.1021/acs.jmedchem.0c01874 Peroxisome proliferator-activated receptor delta 4
33325691 10.1021/acs.jmedchem.0c01874 Peroxisome proliferator-activated receptor gamma 3
35859875 10.1021/acsmedchemlett.2c00159 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 Mus musculus 1
35859875 10.1021/acsmedchemlett.2c00159 Peroxisome proliferator-activated receptor gamma 1
35859875 10.1021/acsmedchemlett.2c00159 Peroxisome proliferator-activated receptor alpha 1
35859875 10.1021/acsmedchemlett.2c00159 Mesenchymal stem cells 1

Data from ChEMBL 36 via Core Engine