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Compound Detail

CHEMBL3318038

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CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318038
Phase Preclinical
Structure Type MOL
InChI Key UPRVFMBNCGRTAR-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

471.0
MW (Da)
7.13
ALogP
6
HBA
3
HBD
87.1
PSA (Ų)
0.11
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27ClN4O2S
MW 471.03
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.76

Activity Summary

EC50 5 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.17 7.11 67.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.16 6.16 690.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 67.0 nM 7.17 Agonist activity at Gal4-tagged human PPARalpha ligand binding domain expressed ... -
Peroxisome proliferator-activated receptor alpha EC50 = 70.0 nM 7.16 Agonist activity at wild-type human PPARalpha LBD expressed in COS7 cells after ... 25022880
Peroxisome proliferator-activated receptor alpha EC50 = 100.0 nM 7.0 Agonist activity at wild-type human PPARalpha Thr279Ala mutant expressed in COS7... 25022880
Peroxisome proliferator-activated receptor gamma EC50 = 690.0 nM 6.16 Agonist activity at human PPARgamma LBD expressed in COS7 cells after 12 hrs by ... 25022880
Peroxisome proliferator-activated receptor gamma EC50 = 690.0 nM 6.16 Agonist activity at Gal4-tagged human PPARgamma ligand binding domain expressed ... -

Literature References

PubMed DOI Target Context # Activities
25022880 10.1016/j.bmcl.2014.05.058 Peroxisome proliferator-activated receptor alpha 4
25022880 10.1016/j.bmcl.2014.05.058 Peroxisome proliferator-activated receptor gamma 2
- 10.1039/C6MD00042H Peroxisome proliferator-activated receptor gamma 2
- 10.1039/C6MD00042H Peroxisome proliferator-activated receptor alpha 2
25022880 10.1016/j.bmcl.2014.05.058 Peroxisome proliferator-activated receptor delta 1
25022880 10.1016/j.bmcl.2014.05.058 Unchecked 1
- 10.1039/C6MD00042H Peroxisome proliferator-activated receptor delta 1
- 10.1039/C6MD00042H Bifunctional epoxide hydrolase 2 1

Data from ChEMBL 36 via Core Engine