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Compound Detail

CHEMBL401616

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Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401616
Phase Preclinical
Structure Type MOL
InChI Key CKMOMMWDPGJJAW-GSXCWMCISA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.83
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO5
MW 359.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.07

Activity Summary

EC50 6 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.52 6.52 300.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 6.0 6.0 1000.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 300.0 nM 6.52 Agonist activity at human PPARalpha expressed in CV1 cells by transactivation as... 17964792
Peroxisome proliferator-activated receptor alpha EC50 = 300.0 nM 6.52 Agonist activity at human PPARalpha expressed in monkey CV1 cells by transactiva... 18280733
Peroxisome proliferator-activated receptor alpha EC50 = 1000.0 nM 6.0 Agonist activity at mouse PPARalpha expressed in CV1 cells by transactivation as... 17964792
Peroxisome proliferator-activated receptor alpha EC50 = 1000.0 nM 6.0 Agonist activity at mouse PPARalpha by transactivation assay 18280733
Peroxisome proliferator-activated receptor gamma EC50 = 100000.0 nM 4.0 Agonist activity at human PPARgamma expressed in CV1 cells by transactivation as... 17964792
Peroxisome proliferator-activated receptor gamma EC50 = 100000.0 nM 4.0 Agonist activity at human PPARgamma expressed in monkey CV1 cells by transactiva... 18280733

Literature References

PubMed DOI Target Context # Activities
18280733 10.1016/j.bmcl.2008.01.086 Mus musculus 8
17964792 10.1016/j.bmc.2007.10.007 Mus musculus 4
17964792 10.1016/j.bmc.2007.10.007 Peroxisome proliferator-activated receptor alpha 2
17964792 10.1016/j.bmc.2007.10.007 Peroxisome proliferator-activated receptor gamma 2
18280733 10.1016/j.bmcl.2008.01.086 Unchecked 2
18280733 10.1016/j.bmcl.2008.01.086 Peroxisome proliferator-activated receptor alpha 2
18280733 10.1016/j.bmcl.2008.01.086 Peroxisome proliferator-activated receptor gamma 2
18280733 10.1016/j.bmcl.2008.01.086 Peroxisome proliferator-activated receptor delta 2
17964792 10.1016/j.bmc.2007.10.007 Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine