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Compound Detail

CHEMBL24038

RAGAGLITAZAR
🧪 Phase II
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🧪 Phase II
CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24038
Name RAGAGLITAZAR
Phase Phase II
Structure Type MOL
InChI Key WMUIIGVAWPWQAW-DEOSSOPVSA-N

Known Names

(-)-drf 2725 Nnc 61-0029 Nnc-61-0029 Ragaglitazar
2
Targets
23
Activities
3
Assay Types
10
PK Parameters
20
Publications
4
Known Names

Molecular Properties

419.5
MW (Da)
5.04
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.52
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -glitazar

Extended Properties

Molecular Formula C25H25NO5
MW 419.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.40

Activity Summary

EC50 19 meas. best 6.24
IC50 2 meas. best 7.04
Ki 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 7.05 7.05 90.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.04 7.04 92.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.24 6.2356 570.0 9
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.01 6.01 980.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 6.01 6.01 980.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.55 5.5 2800.0 9

Pharmacokinetic Data

Parameter Value Units Species
AUC 71400.0 ng.hr.mL-1 Rattus norvegicus
AUC 27810.0 ng.hr.mL-1 Rattus norvegicus
Cl 21.32 ml hr-1 Rattus norvegicus
Cmax 40931.63 nM Rattus norvegicus
Cmax 43696.96 nM Rattus norvegicus
F 77.02 % Rattus norvegicus
T1/2 2.81 hr Rattus norvegicus
T1/2 4.69 hr Rattus norvegicus
Tmax 1.5 hr Rattus norvegicus
Vd 36.92 ml Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 90.0 nM 7.05 Binding affinity for human peroxisome proliferator activated receptor gamma 15293980
Peroxisome proliferator-activated receptor gamma IC50 = 92.0 nM 7.04 Receptor binding affinity to human Peroxisome proliferator activated receptor ga... 12672231
Peroxisome proliferator-activated receptor gamma EC50 = 570.0 nM 6.24 In vitro transactivation using receptor transactivation assay against hPPAR gamm... 11831892
Peroxisome proliferator-activated receptor gamma EC50 = 570.0 nM 6.24 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor gamma EC50 = 575.44 nM 6.24 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma EC50 = 575.44 nM 6.24 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 570.0 nM 6.24 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 570.0 nM 6.24 Agonist activity at GAL4 fused human PPARgamma LBD (174 to 475 residues) express... 28539218
Peroxisome proliferator-activated receptor gamma EC50 = 570.0 nM 6.24 In vitro activation of human peroxisome proliferator activated receptor gamma (P... 12482434
Peroxisome proliferator-activated receptor gamma EC50 = 600.0 nM 6.22 Agonistic activity for human Peroxisome proliferator activated receptor gamma 12672231
Peroxisome proliferator-activated receptor gamma EC50 = 600.0 nM 6.22 Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by... 23084275
Peroxisome proliferator-activated receptor alpha Ki = 980.0 nM 6.01 Binding affinity for human peroxisome proliferator activated receptor alpha 15293980
Peroxisome proliferator-activated receptor alpha IC50 = 980.0 nM 6.01 Receptor binding affinity to human Peroxisome proliferator activated receptor al... 12672231
Peroxisome proliferator-activated receptor alpha EC50 = 2800.0 nM 5.55 Agonist activity at GAL4 fused human PPARalpha LBD (174 to 475 residues) express... 28539218
Peroxisome proliferator-activated receptor alpha EC50 = 3200.0 nM 5.5 Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by... 23084275
Peroxisome proliferator-activated receptor alpha EC50 = 3200.0 nM 5.5 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor alpha EC50 = 3200.0 nM 5.5 Agonistic activity for Peroxisome proliferator activated receptor alpha 12672231
Peroxisome proliferator-activated receptor alpha EC50 = 3210.0 nM 5.49 In vitro activation of human peroxisome proliferator activated receptor alpha 12482434
Peroxisome proliferator-activated receptor alpha EC50 = 3210.0 nM 5.49 In vitro transactivation using receptor transactivation assay against hPPAR alph... 11831892
Peroxisome proliferator-activated receptor alpha EC50 = 3235.94 nM 5.49 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -

Literature References

PubMed DOI Target Context # Activities
11472221 10.1021/jm010143b ADMET 6
11472221 10.1021/jm010143b Rattus norvegicus 6
20014752 10.1021/tx900326k Hepatotoxicity 3
12672231 10.1021/jm021027r Peroxisome proliferator-activated receptor gamma 3
12672231 10.1021/jm021027r Peroxisome proliferator-activated receptor alpha 3
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor gamma 2
11472221 10.1021/jm010143b Peroxisome proliferator-activated receptor alpha 2
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor alpha 2
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor gamma 2
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor alpha 2
11831892 10.1021/jm010964g Peroxisome proliferator-activated receptor gamma 2
11831892 10.1021/jm010964g Peroxisome proliferator-activated receptor alpha 2
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor gamma 2
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor alpha 2
11472221 10.1021/jm010143b Peroxisome proliferator-activated receptor gamma 2
11831892 10.1021/jm010964g Peroxisome proliferator-activated receptor delta 1
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor delta 1
20553011 10.1021/tx1000865 Hepatotoxicity 1
28539218 10.1016/j.bmcl.2017.05.037 Peroxisome proliferator-activated receptor gamma 1
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 1

Data from ChEMBL 36 via Core Engine