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Compound Detail

CHEMBL5180328

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O=C(O)Cc1ccc(Cl)c(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180328
Phase Preclinical
Structure Type MOL
InChI Key FUEGDUVTXZWBMT-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
5.92
ALogP
5
HBA
1
HBD
62.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22Cl2N2O3S
MW 465.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.63

Activity Summary

EC50 10 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.72 7.72 19.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 7.31 7.31 49.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.22 6.22 603.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.13 6.13 744.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.01 6.01 987.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.76 5.76 1720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 19.1 nM 7.72 Transactivation of Gal4-fused human PPARdelta expressed in CHO cells co expressi... 35063634
Peroxisome proliferator-activated receptor delta EC50 = 19.0 nM 7.72 Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 ce... 37552807
Peroxisome proliferator-activated receptor delta EC50 = 49.3 nM 7.31 Transactivation of Gal4-fused mouse PPARdelta expressed in CHO cells co expressi... 35063634
Peroxisome proliferator-activated receptor delta EC50 = 49.0 nM 7.31 Agonist activity at mouse PPARdelta (138 to 441 residues) expressed in CHO-K1 ce... 37552807
Peroxisome proliferator-activated receptor alpha EC50 = 603.0 nM 6.22 Transactivation of Gal4-fused human PPARalpha expressed in CHO cells co expressi... 35063634
Peroxisome proliferator-activated receptor alpha EC50 = 603.0 nM 6.22 Agonist activity at human PPARalpha (167 to 468 residues) expressed in CHO-K1 ce... 37552807
Peroxisome proliferator-activated receptor gamma EC50 = 744.0 nM 6.13 Agonist activity at mouse PPARgamma (182 to 505 residues) expressed in CHO-K1 ce... 37552807
Peroxisome proliferator-activated receptor gamma EC50 = 987.0 nM 6.01 Transactivation of Gal4-fused human PPARgamma expressed in CHO cells co expressi... 35063634
Peroxisome proliferator-activated receptor gamma EC50 = 987.0 nM 6.01 Agonist activity at human PPARgamma (182 to 505 residues) expressed in CHO-K1 ce... 37552807
Peroxisome proliferator-activated receptor alpha EC50 = 1720.0 nM 5.76 Agonist activity at mouse PPARalpha (167 to 468 residues) expressed in CHO-K1 ce... 37552807

Literature References

PubMed DOI Target Context # Activities
37552807 10.1021/acs.jmedchem.3c00932 Peroxisome proliferator-activated receptor delta 4
37552807 10.1021/acs.jmedchem.3c00932 Peroxisome proliferator-activated receptor alpha 4
37552807 10.1021/acs.jmedchem.3c00932 Peroxisome proliferator-activated receptor gamma 4
37552807 10.1021/acs.jmedchem.3c00932 Unchecked 3
35063634 10.1016/j.bmcl.2022.128567 Peroxisome proliferator-activated receptor delta 2
35063634 10.1016/j.bmcl.2022.128567 Peroxisome proliferator-activated receptor alpha 1
35063634 10.1016/j.bmcl.2022.128567 Peroxisome proliferator-activated receptor gamma 1
37552807 10.1021/acs.jmedchem.3c00932 PPAR delta/gamma 1

Data from ChEMBL 36 via Core Engine