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Compound Detail

CHEMBL5405485

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CC(C)(C)c1ccc(COc2cccc(C(=O)O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405485
Phase Preclinical
Structure Type MOL
InChI Key MJXOQKCMOQCDCH-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
4.26
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20O3
MW 284.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.82

Activity Summary

EC50 6 meas. best 8.0
Kd 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 4 group A member 2
CHEMBL5002
 EC50 8.0 7.6825 10.0 4
Nuclear receptor subfamily 4 group A member 3
CHEMBL1961792
 EC50 7.16 7.16 70.0 1
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 EC50 6.85 6.85 140.0 1
Nuclear receptor subfamily 4 group A member 2
CHEMBL5002
 Kd 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor subfamily 4 group A member 2 EC50 = 10.0 nM 8.0 Agonist activity at full length human Nurr1 transiently transfected in HEK293T c... 37918435
Nuclear receptor subfamily 4 group A member 2 EC50 = 12.0 nM 7.92 Agonist activity at full length human Nurr1 transiently transfected in HEK293T c... 37918435
Nuclear receptor subfamily 4 group A member 2 EC50 = 13.0 nM 7.89 Agonist activity at full length human Nurr1 transiently transfected in HEK293T c... 37918435
Nuclear receptor subfamily 4 group A member 3 EC50 = 70.0 nM 7.16 Agonist activity at human NOR-1 LBD transiently transfected in HEK293T cells inc... 37918435
Nuclear receptor subfamily 4 group A member 2 EC50 = 120.0 nM 6.92 Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells inc... 37918435
Nuclear receptor subfamily 4immunitygroup A member 1 EC50 = 140.0 nM 6.85 Agonist activity at human Nur77 LBD transiently transfected in HEK293T cells inc... 37918435
Nuclear receptor subfamily 4 group A member 2 Kd = 180.0 nM 6.75 Binding affinity to recombinant N-terminal 6His-tagged Nurr1 LBD (362 to 598 res... 37918435

Literature References

PubMed DOI Target Context # Activities
37918435 10.1021/acs.jmedchem.3c01467 Unchecked 24
37918435 10.1021/acs.jmedchem.3c01467 Nuclear receptor subfamily 4 group A member 2 8
37918435 10.1021/acs.jmedchem.3c01467 Nuclear receptor subfamily 4immunitygroup A member 1 2
37918435 10.1021/acs.jmedchem.3c01467 Nuclear receptor subfamily 4 group A member 3 2
37918435 10.1021/acs.jmedchem.3c01467 Thyroid hormone receptor alpha 1
37918435 10.1021/acs.jmedchem.3c01467 Retinoic acid receptor alpha 1
37918435 10.1021/acs.jmedchem.3c01467 Peroxisome proliferator-activated receptor alpha 1
37918435 10.1021/acs.jmedchem.3c01467 Peroxisome proliferator-activated receptor gamma 1
37918435 10.1021/acs.jmedchem.3c01467 Peroxisome proliferator-activated receptor delta 1
37918435 10.1021/acs.jmedchem.3c01467 Vitamin D3 receptor 1
37918435 10.1021/acs.jmedchem.3c01467 Bile acid receptor 1
37918435 10.1021/acs.jmedchem.3c01467 Retinoic acid receptor RXR-alpha 1

Data from ChEMBL 36 via Core Engine