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Compound Detail

CHEMBL278590

GSK-9578
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CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278590
Name GSK-9578
Phase Preclinical
Structure Type MOL
InChI Key KYQNYMXQHLMADB-UHFFFAOYSA-N
7
Targets
36
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
6.97
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34F2N2O3S
MW 492.63
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.12

Activity Summary

EC50 34 meas. best 8.3
IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 8.3 8.2 5.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.22 7.095 6.0 10
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.92 6.92 120.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.82 6.0117 150.0 6
Peroxisome proliferator-activated receptor alpha
CHEMBL2129
 EC50 6.78 6.78 166.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.6 6.0775 250.0 8
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.26 6.26 550.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 5.82 5.7467 1500.0 3
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 5.7 5.62 2000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 5.0 nM 8.3 Agonist activity for murine PPAR alpha receptor in transcriptional activation as... 10691680
Peroxisome proliferator-activated receptor alpha EC50 = 5.0 nM 8.3 Compound was tested for its agonist activity against murine Peroxisome prolifera... 10508427
Peroxisome proliferator-activated receptor alpha EC50 = 6.0 nM 8.22 Agonist activity at human PPARalpha 22260081
Peroxisome proliferator-activated receptor alpha EC50 = 10.0 nM 8.0 Agonist activity at Gal4-fused mouse PPARalpha 20452212
Peroxisome proliferator-activated receptor alpha EC50 = 50.0 nM 7.3 Compound was tested for agonist activity on human Peroxisome proliferator activa... 10508427
Peroxisome proliferator-activated receptor alpha EC50 = 50.0 nM 7.3 Agonist activity for Human PPAR alpha receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor alpha EC50 = 50.0 nM 7.3 In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alp... 11354382
Peroxisome proliferator-activated receptor alpha EC50 = 50.0 nM 7.3 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Peroxisome proliferator-activated receptor alpha EC50 = 78.0 nM 7.11 Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation ... 17157019
Peroxisome proliferator-activated receptor alpha EC50 = 100.0 nM 7.0 Agonist activity at Gal4-fused human PPARalpha 20452212
Peroxisome proliferator-activated receptor alpha IC50 = 120.0 nM 6.92 Inhibitory activity against human Peroxisome proliferator activated receptor alp... 14613314
Peroxisome proliferator-activated receptor delta EC50 = 150.0 nM 6.82 Agonist activity at PPARdelta expressed in HEK293 cells by GAL4 transactivation ... 18029176
Peroxisome proliferator-activated receptor alpha EC50 = 166.0 nM 6.78 Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction 18029176
Peroxisome proliferator-activated receptor alpha EC50 = 250.0 nM 6.6 Agonist activity at PPARalpha ligand binding domain expressed in human HeLa cell... 19275963
Peroxisome proliferator-activated receptor gamma EC50 = 250.0 nM 6.6 Agonist activity at PPARgamma ligand binding domain expressed in human HeLa cell... 19275963
Peroxisome proliferator-activated receptor alpha EC50 = 340.0 nM 6.47 Cotransfection activity of compound against human Peroxisome proliferator activa... 14613314
Peroxisome proliferator-activated receptor alpha EC50 = 450.0 nM 6.35 Agonist activity at PPARalpha expressed in HEK293 cells by GAL4 transactivation ... 18029176
Peroxisome proliferator-activated receptor gamma EC50 = 500.0 nM 6.3 Agonist activity at PPARgamma expressed in HEK293 cells by GAL4 transactivation ... 18029176
Peroxisome proliferator-activated receptor gamma IC50 = 550.0 nM 6.26 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor delta EC50 = 1000.0 nM 6.0 Agonist activity at PPARdelta ligand binding domain expressed in human HeLa cell... 19275963

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 7
- 10.6019/CHEMBL5303304 HEK-293T 6
- 10.6019/CHEMBL5724696 TERT-RPE1 4
10508427 10.1021/jm9903601 Peroxisome proliferator-activated receptor gamma 2
20452212 10.1016/j.bmcl.2010.04.019 Peroxisome proliferator-activated receptor alpha 2
20452212 10.1016/j.bmcl.2010.04.019 Peroxisome proliferator-activated receptor gamma 2
- 10.6019/CHEMBL5303304 U2OS 2
18029176 10.1016/j.bmcl.2007.10.041 Peroxisome proliferator-activated receptor gamma 2
18029176 10.1016/j.bmcl.2007.10.041 Peroxisome proliferator-activated receptor alpha 2
20452212 10.1016/j.bmcl.2010.04.019 Peroxisome proliferator-activated receptor delta 2
14613314 10.1021/jm034173l Peroxisome proliferator-activated receptor delta 2
14613314 10.1021/jm034173l Peroxisome proliferator-activated receptor gamma 2
14613314 10.1021/jm034173l Peroxisome proliferator-activated receptor alpha 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor delta 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor gamma 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor alpha 2
22260081 10.1021/jm101360s Unchecked 2
10508427 10.1021/jm9903601 Peroxisome proliferator-activated receptor delta 2
10508427 10.1021/jm9903601 Peroxisome proliferator-activated receptor alpha 2
11354382 10.1016/s0960-894x(01)00188-3 Cricetinae gen. sp. 1

Data from ChEMBL 36 via Core Engine