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Compound Detail

CHEMBL4743677

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CCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743677
Phase Preclinical
Structure Type MOL
InChI Key JIIPBCFIUGBDHZ-SFHVURJKSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
4.26
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H31NO4
MW 349.47
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.41

Activity Summary

EC50 4 meas. best 6.4
IC50 2 meas. best 6.02
Kd 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Kd 7.52 7.52 30.1 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.4 6.0533 400.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.02 5.835 956.2 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.72 5.72 1882.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Kd 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Kd = 30.1 nM 7.52 Binding affinity to PPARg (unknown origin) by SPR assay 33142057
Peroxisome proliferator-activated receptor gamma EC50 = 400.0 nM 6.4 Agonist activity at GAL4-tagged PPARg-LBD (unknown origin) expressed in HEK293 c... 33142057
Peroxisome proliferator-activated receptor gamma IC50 = 956.2 nM 6.02 Agonist activity at PPARg-LBD (unknown origin) expressed in HEK293 cells assesse... 33142057
Peroxisome proliferator-activated receptor gamma EC50 = 1184.0 nM 5.93 Agonist activity at PPARg-LBD (unknown origin) expressed in HEK293 cells assesse... 33142057
Peroxisome proliferator-activated receptor gamma EC50 = 1484.0 nM 5.83 Agonist activity at PPARg-LBD (unknown origin) expressed in HEK293 cells assesse... 33142057
Peroxisome proliferator-activated receptor alpha EC50 = 1882.0 nM 5.72 Agonist activity at GAL4-tagged PPARalpha-LBD (unknown origin) expressed in HEK2... 33142057
Peroxisome proliferator-activated receptor gamma IC50 = 2248.0 nM 5.65 Agonist activity at PPARg-LBD (unknown origin) expressed in HEK293 cells assesse... 33142057
Peroxisome proliferator-activated receptor alpha Kd = 3100.0 nM 5.51 Binding affinity to PPARa (unknown origin) by SPR assay 33142057

Literature References

PubMed DOI Target Context # Activities
33142057 10.1021/acs.jmedchem.0c01555 Unchecked 28
33142057 10.1021/acs.jmedchem.0c01555 Peroxisome proliferator-activated receptor gamma 14
33142057 10.1021/acs.jmedchem.0c01555 Peroxisome proliferator-activated receptor alpha 5
33142057 10.1021/acs.jmedchem.0c01555 Hepatocyte 4
33142057 10.1021/acs.jmedchem.0c01555 3T3-L1 2
33142057 10.1021/acs.jmedchem.0c01555 HEK293 1
33142057 10.1021/acs.jmedchem.0c01555 RXR alpha/PPAR gamma 1
33142057 10.1021/acs.jmedchem.0c01555 Retinoic acid receptor RXR-alpha 1

Data from ChEMBL 36 via Core Engine