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Compound Detail

CHEMBL358325

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Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358325
Phase Preclinical
Structure Type MOL
InChI Key BCIXVEZFKFKQET-PMERELPUSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

584.7
MW (Da)
5.16
ALogP
8
HBA
2
HBD
95.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36N4O4S
MW 584.74
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.96

Activity Summary

EC50 5 meas. best 8.89
Ki 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.89 8.74 1.3 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.66 8.66 2.2 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.19 5.19 6456.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 1.288 nM 8.89 Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate ... 9836621
Peroxisome proliferator-activated receptor gamma EC50 = 1.288 nM 8.89 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma Ki = 2.188 nM 8.66 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... 9836621
Peroxisome proliferator-activated receptor gamma EC50 = 3.631 nM 8.44 Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using l... 9836621
Peroxisome proliferator-activated receptor alpha EC50 = 6456.54 nM 5.19 In vitro transactivation of Peroxisome proliferator activated receptor alpha. 9836621
Peroxisome proliferator-activated receptor alpha EC50 = 6456.54 nM 5.19 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -

Literature References

PubMed DOI Target Context # Activities
9836621 10.1021/jm980413z Peroxisome proliferator-activated receptor gamma 3
9836621 10.1021/jm980413z Peroxisome proliferator-activated receptor alpha 2
9836621 10.1021/jm980413z ADMET 2
- 10.6019/CHEMBL3301361 No relevant target 2
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor gamma 1
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine