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Compound Detail

CHEMBL306229

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CCOC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306229
Phase Preclinical
Structure Type MOL
InChI Key FJENKDXEWRLENI-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
3.38
ALogP
6
HBA
1
HBD
85.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O5
MW 384.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.57

Activity Summary

EC50 4 meas. best 7.18
Ki 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.6 8.6 2.5 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.18 7.18 66.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 7.0 7.0 100.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.13 6.13 740.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 6.03 6.03 930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 2.5 nM 8.6 inhibition of [125I]SB 236636 binding to human PPAR gamma receptor -
Peroxisome proliferator-activated receptor gamma Ki = 2.5 nM 8.6 Inhibition of [125I]SB 236636 binding to human PPAR gamma receptor -
Peroxisome proliferator-activated receptor gamma EC50 = 66.0 nM 7.18 Agonist activity for Human PPAR gamma receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor gamma EC50 = 100.0 nM 7.0 Agonist activity for murine PPAR gamma receptor in transcriptional activation as... 10691680
Peroxisome proliferator-activated receptor alpha EC50 = 740.0 nM 6.13 Agonist activity for Human PPAR alpha receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor alpha EC50 = 930.0 nM 6.03 Agonist activity for murine PPAR alpha receptor in transcriptional activation as... 10691680

Literature References

PubMed DOI Target Context # Activities
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor alpha 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor gamma 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor delta 2
- 10.1016/0960-894X(96)00383-6 Mus musculus 1
- 10.1016/0960-894X(96)00383-6 Peroxisome proliferator-activated receptor gamma 1
- 10.1016/0960-894X(96)00382-4 Mus musculus 1
- 10.1016/0960-894X(96)00382-4 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine