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Compound Detail

CHEMBL5427562

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O=C(O)c1cccc(OCc2ccc(Cl)cc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5427562
Phase Preclinical
Structure Type MOL
InChI Key HYYJRKVTWQOQRO-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

297.1
MW (Da)
4.27
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10Cl2O3
MW 297.14
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.20

Activity Summary

EC50 6 meas. best 7.68
Kd 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 4 group A member 2
CHEMBL5002
 EC50 7.68 7.44 21.0 4
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 EC50 7.4 7.4 40.0 1
Nuclear receptor subfamily 4 group A member 3
CHEMBL1961792
 EC50 6.82 6.82 150.0 1
Nuclear receptor subfamily 4 group A member 2
CHEMBL5002
 Kd 6.77 6.77 170.0 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 = 21.0 nM 7.68 Agonist activity at full length human Nurr1 transiently transfected in HEK293T c... 37918435
Nuclear receptor subfamily 4 group A member 2 EC50 = 22.0 nM 7.66 Agonist activity at full length human Nurr1 transiently transfected in HEK293T c... 37918435
Nuclear receptor subfamily 4immunitygroup A member 1 EC50 = 40.0 nM 7.4 Agonist activity at human Nur77 LBD transiently transfected in HEK293T cells inc... 37918435
Nuclear receptor subfamily 4 group A member 2 EC50 = 43.0 nM 7.37 Agonist activity at full length human Nurr1 transiently transfected in HEK293T c... 37918435
Nuclear receptor subfamily 4 group A member 2 EC50 = 90.0 nM 7.05 Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells inc... 37918435
Nuclear receptor subfamily 4 group A member 3 EC50 = 150.0 nM 6.82 Agonist activity at human NOR-1 LBD transiently transfected in HEK293T cells inc... 37918435
Nuclear receptor subfamily 4 group A member 2 Kd = 170.0 nM 6.77 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 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

Data from ChEMBL 36 via Core Engine