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Compound Detail

CHEMBL410478

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C/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410478
Phase Preclinical
Structure Type MOL
InChI Key GGUVRMBIEPYOKL-WMVCGJOFSA-N
2
Targets
12
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
5.64
ALogP
6
HBA
2
HBD
101.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H30N2O5
MW 510.59
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.59

Activity Summary

EC50 9 meas. best 9.7
Ki 2 meas. best 9.0
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 9.7 9.3425 0.2 4
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 9.0 9.0 1.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.7 8.12 2.0 5
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 0.2 nM 9.7 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor gamma EC50 = 0.28 nM 9.55 Agonist activity at human PPARgamma 18272370
Peroxisome proliferator-activated receptor gamma EC50 = 0.28 nM 9.55 Agonist activity at GAL4-fused human PPARgamma LBD 29628329
Peroxisome proliferator-activated receptor gamma Ki = 1.0 nM 9.0 Binding affinity for human peroxisome proliferator activated receptor gamma 15293980
Peroxisome proliferator-activated receptor alpha EC50 = 2.0 nM 8.7 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor alpha Ki = 2.0 nM 8.7 Binding affinity for human peroxisome proliferator activated receptor alpha 15293980
Peroxisome proliferator-activated receptor alpha EC50 = 2.3 nM 8.64 Agonist activity at human PPARalpha 18272370
Peroxisome proliferator-activated receptor alpha EC50 = 2.3 nM 8.64 Agonist activity at GAL4-fused human PPARalpha LBD 29628329
Peroxisome proliferator-activated receptor gamma EC50 = 2.7 nM 8.57 Agonist activity at human GAL4-tagged PPARgamma chimeric receptor expressed in H... 20299214
Peroxisome proliferator-activated receptor alpha EC50 = 10.0 nM 8.0 Agonist activity at human GAL4-tagged PPARalpha chimeric receptor expressed in H... 20299214
Peroxisome proliferator-activated receptor alpha EC50 = 240.0 nM 6.62 Agonist activity at human PPAR-alpha 24745969

Literature References

PubMed DOI Target Context # Activities
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor alpha 2
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor gamma 2
28231521 10.1016/j.ejmech.2017.02.031 Peroxisome proliferator-activated receptor gamma 2
18272370 10.1016/j.bmc.2008.01.051 Peroxisome proliferator-activated receptor alpha 1
18272370 10.1016/j.bmc.2008.01.051 Peroxisome proliferator-activated receptor gamma 1
20299214 10.1016/j.bmcl.2010.02.071 Peroxisome proliferator-activated receptor alpha 1
20299214 10.1016/j.bmcl.2010.02.071 Peroxisome proliferator-activated receptor gamma 1
20299214 10.1016/j.bmcl.2010.02.071 Peroxisome proliferator-activated receptor delta 1
20299214 10.1016/j.bmcl.2010.02.071 ADMET 1
24745969 10.1016/j.bmcl.2014.03.090 Peroxisome proliferator-activated receptor alpha 1
29628329 10.1016/j.bmcl.2018.03.010 Peroxisome proliferator-activated receptor alpha 1
29628329 10.1016/j.bmcl.2018.03.010 Peroxisome proliferator-activated receptor gamma 1
29628329 10.1016/j.bmcl.2018.03.010 Unchecked 1

Data from ChEMBL 36 via Core Engine