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Compound Detail

CHEMBL3678128

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Cc1c(C)n(Cc2ccc(Cl)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3678128
Phase Preclinical
Structure Type MOL
InChI Key NPMSSJHJPGMEJW-UNMCSNQZSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

561.1
MW (Da)
7.60
ALogP
4
HBA
2
HBD
80.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H37ClN2O4
MW 561.12
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.36

Activity Summary

IC50 5 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 9.7 8.0667 0.2 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.03 6.03 935.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma IC50 = 0.2 nM 9.7 Lanthascreen Competitive Binding Assay: The assay was performed according to man... -
Peroxisome proliferator-activated receptor gamma IC50 = 12.0 nM 7.92 Inverse agonist activity at human PPARgamma expressed in CHO cells co-expressing... 36542958
Peroxisome proliferator-activated receptor gamma IC50 = 263.0 nM 6.58 Lanthascreen Competitive Binding Assay: The assay was performed according to man... -
Peroxisome proliferator-activated receptor alpha IC50 = 935.0 nM 6.03 Agonist activity at human PPARalpha expressed in CHO cells co-expressing GAL4-NH... 36542958
Peroxisome proliferator-activated receptor delta IC50 = 9000.0 nM 5.05 Inverse agonist activity at human PPARdelta expressed in CHO cells co-expressing... 36542958

Literature References

PubMed DOI Target Context # Activities
36542958 10.1016/j.bmc.2022.117130 Peroxisome proliferator-activated receptor gamma 6
36270630 10.1021/acs.jmedchem.2c01379 Unchecked 2
36542958 10.1016/j.bmc.2022.117130 Peroxisome proliferator-activated receptor alpha 2
36542958 10.1016/j.bmc.2022.117130 Peroxisome proliferator-activated receptor delta 2
36270630 10.1021/acs.jmedchem.2c01379 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine