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Compound Detail

CHEMBL38508

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Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38508
Phase Preclinical
Structure Type MOL
InChI Key HWVNEWGKWRGSRK-UHFFFAOYSA-N
5
Targets
26
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
6.34
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17F4NO3S2
MW 471.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.68

Activity Summary

EC50 24 meas. best 9.0
IC50 1 meas. best 9.0
Kd 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Kd 9.4 9.4 0.4 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 9.0 8.1706 1.0 17
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 9.0 9.0 1.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 7.52 7.52 30.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.04 5.8667 920.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.7 5.36 2000.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.06 5.06 8800.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 21000.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta Kd = 0.4 nM 9.4 Binding affinity to human PPARdelta (unknown origin) by competitive TR-FRET assa... 23286787
Peroxisome proliferator-activated receptor delta EC50 = 1.0 nM 9.0 Agonist activity at PPARdelta (unknown origin) 30296685
Peroxisome proliferator-activated receptor delta IC50 = 1.0 nM 9.0 Binding affinity for human PPAR delta receptor 12699745
Peroxisome proliferator-activated receptor delta EC50 = 1.0 nM 9.0 Maximum transcriptional activation of human PPAR delta receptor 12699745
Peroxisome proliferator-activated receptor delta EC50 = 1.0 nM 9.0 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Peroxisome proliferator-activated receptor delta EC50 = 1.9 nM 8.72 Agonist activity at human PPARdelta expressed in nonhuman mammalian cells assess... 32096640
Peroxisome proliferator-activated receptor delta EC50 = 2.0 nM 8.7 Agonist activity at human PPARdelta after 22 to 24 hrs by luciferase reporter ge... 29628329
Peroxisome proliferator-activated receptor delta EC50 = 2.9 nM 8.54 Displacement of pan-PPAR fluormone from PPARdelta LBD by TR-FRET based LanthaScr... 22582973
Peroxisome proliferator-activated receptor delta EC50 = 3.5 nM 8.46 Agonist activity at human PPARdelta expressed in HEK293 cells by luciferase/beta... 35089724
Peroxisome proliferator-activated receptor delta EC50 = 4.0 nM 8.4 Agonist activity at human PPAR-delta 27652492
Peroxisome proliferator-activated receptor delta EC50 = 4.0 nM 8.4 Agonist activity at PPARdelta (unknown origin) by Alpha Screen assay 31673308
Peroxisome proliferator-activated receptor delta EC50 = 10.0 nM 8.0 Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells ... 35051813
Peroxisome proliferator-activated receptor delta EC50 = 13.0 nM 7.89 Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells aft... 30296685
Peroxisome proliferator-activated receptor delta EC50 = 13.0 nM 7.89 Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells afte... 30605833
Peroxisome proliferator-activated receptor delta EC50 = 13.0 nM 7.89 Agonist activity at human PPARdelta measured by dual luciferase reporter gene as... 34954593
Peroxisome proliferator-activated receptor delta EC50 = 18.0 nM 7.75 Agonist activity at human PPARdelta transfected in human HEK293 cells incubated ... 34455359
Peroxisome proliferator-activated receptor delta EC50 = 26.9 nM 7.57 Agonist activity at human PPARdelta transfected in COS-7 cells assessed lucifera... 33988379
Peroxisome proliferator-activated receptor delta EC50 = 30.0 nM 7.52 Activity against murine PPAR delta receptor 12699745
Peroxisome proliferator-activated receptor delta EC50 = 67.11 nM 7.17 Activation of PPARbeta-LBD (unknown origin) assessed as fluorescein-labeled coac... 27450788
Peroxisome proliferator-activated receptor delta EC50 = 300.0 nM 6.52 Agonist activity at human PPARdelta LBD by cell based luciferase reporter gene a... 21218783

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 9
27025413 10.1021/acs.jnatprod.5b00909 Peroxisome proliferator-activated receptor delta 7
35089724 10.1021/acs.jmedchem.1c01542 Unchecked 6
33988379 10.1021/acs.jmedchem.1c00560 Mesenchymal stem cells 6
23273519 10.1016/j.bmcl.2012.11.060 Peroxisome proliferator-activated receptor delta 5
27450788 10.1016/j.bmcl.2016.07.001 C2C12 5
- 10.6019/CHEMBL5724696 TERT-RPE1 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
22582973 10.1021/jm300068n Peroxisome proliferator-activated receptor gamma 3
27450788 10.1016/j.bmcl.2016.07.001 Peroxisome proliferator-activated receptor delta 3
23286787 10.1021/jm3013272 Peroxisome proliferator-activated receptor gamma 3
12699745 10.1016/s0960-894x(03)00207-5 Peroxisome proliferator-activated receptor delta 3
30296685 10.1016/j.ejmech.2018.09.071 Peroxisome proliferator-activated receptor delta 2
27025413 10.1021/acs.jnatprod.5b00909 HepG2 2
12699745 10.1016/s0960-894x(03)00207-5 Peroxisome proliferator-activated receptor alpha 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33988379 10.1021/acs.jmedchem.1c00560 Peroxisome proliferator-activated receptor alpha 2
21074432 10.1016/j.bmcl.2010.10.103 Mus musculus 2

Data from ChEMBL 36 via Core Engine