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Compound Detail

CHEMBL24458

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COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24458
Phase Preclinical
Structure Type MOL
InChI Key NFFXEUUOMTXWCX-UHFFFAOYSA-N
6
Targets
29
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
3.54
ALogP
5
HBA
2
HBD
84.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F3N2O4S
MW 438.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.91

Activity Summary

EC50 21 meas. best 7.08
Kd 4 meas. best 6.64
IC50 2 meas. best 6.33
Ki 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.08 6.1733 83.0 9
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.85 6.85 140.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Kd 6.64 6.64 228.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 6.64 6.64 230.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Kd 6.49 6.485 326.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 6.48 6.48 330.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.4 6.0763 400.0 8
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.33 6.33 463.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.04 6.04 914.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 5.14 5.14 7200.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.04 5.04 9100.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 83.0 nM 7.08 Agonist activity for Human PPAR gamma receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor gamma EC50 = 140.0 nM 6.85 Agonist activity for murine PPAR gamma receptor in transcriptional activation as... 10691680
Peroxisome proliferator-activated receptor alpha Ki = 230.0 nM 6.64 Binding affinity for human peroxisome proliferator activated receptor alpha 15293980
Peroxisome proliferator-activated receptor alpha Kd = 230.0 nM 6.64 Binding affinity towards peroxisome proliferator activated receptor alpha 16220969
Peroxisome proliferator-activated receptor alpha Kd = 228.0 nM 6.64 Binding affinity for Peroxisome proliferator activated receptor alpha (PPAR alph... 10098657
Peroxisome proliferator-activated receptor gamma Kd = 326.0 nM 6.49 Binding affinity for Peroxisome proliferator activated receptor gamma (PPAR gamm... 10098657
Peroxisome proliferator-activated receptor gamma Ki = 330.0 nM 6.48 Binding affinity for human peroxisome proliferator activated receptor gamma 15293980
Peroxisome proliferator-activated receptor gamma Kd = 330.0 nM 6.48 Binding affinity towards peroxisome proliferator activated receptor gamma 16220969
Peroxisome proliferator-activated receptor alpha EC50 = 400.0 nM 6.4 Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected wi... 21515063
Peroxisome proliferator-activated receptor gamma IC50 = 463.0 nM 6.33 Binding affinity at human peroxidase proliferator activated receptor gamma (hPPA... 11405642
Peroxisome proliferator-activated receptor gamma EC50 = 800.0 nM 6.1 Agonist activity on Gal4 chimeric human Peroxisome proliferator activated recept... 12904063
Peroxisome proliferator-activated receptor gamma EC50 = 800.0 nM 6.1 Concentration of compound that affords half-maximum transactivation of human Per... 11738577
Peroxisome proliferator-activated receptor gamma EC50 = 800.0 nM 6.1 Agonistic activity for human Peroxisome proliferator activated receptor gamma 12672231
Peroxisome proliferator-activated receptor gamma EC50 = 800.0 nM 6.1 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor alpha EC50 = 800.0 nM 6.1 Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by... 23084275
Peroxisome proliferator-activated receptor gamma EC50 = 850.0 nM 6.07 Transactivation activity at Homo sapiens (human) PPARgamma -
Peroxisome proliferator-activated receptor alpha EC50 = 850.0 nM 6.07 Agonist activity for Human PPAR alpha receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor gamma EC50 = 900.0 nM 6.05 Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected wi... 21515063
Peroxisome proliferator-activated receptor alpha IC50 = 914.0 nM 6.04 Binding affinity towards human peroxidase proliferator activated receptor alpha ... 11405642
Peroxisome proliferator-activated receptor alpha EC50 = 922.0 nM 6.04 Binding affinity at human PPAR alpha 11405642

Literature References

PubMed DOI Target Context # Activities
10098657 10.1016/s0960-894x(99)00039-6 Mus musculus 15
21515063 10.1016/j.bmc.2011.03.053 Unchecked 3
11405642 10.1021/jm0155188 Peroxisome proliferator-activated receptor alpha 3
11405642 10.1021/jm0155188 Peroxisome proliferator-activated receptor gamma 3
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor delta 2
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor gamma 2
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor alpha 2
14505666 10.1016/s0960-894x(03)00785-6 Mus musculus 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor gamma 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor alpha 2
12904063 10.1021/jm0205144 Peroxisome proliferator-activated receptor alpha 1
10098657 10.1016/s0960-894x(99)00039-6 Peroxisome proliferator-activated receptor gamma 1
12672231 10.1021/jm021027r Peroxisome proliferator-activated receptor alpha 1
12672231 10.1021/jm021027r Peroxisome proliferator-activated receptor gamma 1
10098657 10.1016/s0960-894x(99)00039-6 Peroxisome proliferator-activated receptor alpha 1
11738577 10.1016/s0960-894x(01)00672-2 Peroxisome proliferator-activated receptor gamma 1
11738577 10.1016/s0960-894x(01)00672-2 Peroxisome proliferator-activated receptor alpha 1
12904063 10.1021/jm0205144 Peroxisome proliferator-activated receptor delta 1
16220969 10.1021/jm058225d Peroxisome proliferator-activated receptor alpha 1
- 10.1007/s00044-010-9428-9 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine