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Compound Detail

CHEMBL4851009

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O=C(O)Cc1nc(-c2ccccc2)c(-c2ccccc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4851009
Phase Preclinical
Structure Type MOL
InChI Key OUULRLPHNTXISN-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
3.64
ALogP
3
HBA
1
HBD
63.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13NO3
MW 279.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.30

Activity Summary

IC50 6 meas. best 5.16
Kd 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 4 group A member 2
CHEMBL5002
 Kd 6.52 6.52 300.0 1
Nuclear receptor subfamily 4 group A member 2
CHEMBL5002
 IC50 5.16 5.02 7000.0 4
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 IC50 5.1 5.1 8000.0 1
Nuclear receptor subfamily 4 group A member 3
CHEMBL1961792
 IC50 5.0 5.0 10000.0 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 Kd = 300.0 nM 6.52 Binding affinity to human N-terminal His6 tagged Nurr1 LBD (362 to 598 residues)... 39081058
Nuclear receptor subfamily 4 group A member 2 IC50 = 7000.0 nM 5.16 Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected i... 39081058
Nuclear receptor subfamily 4immunitygroup A member 1 IC50 = 8000.0 nM 5.1 Inverse agonist activity at human Nur77 (358 to 598 residues) transfected in HEK... 39081058
Nuclear receptor subfamily 4 group A member 2 IC50 = 10000.0 nM 5.0 Inverse agonist activity at Gal4-fused human full length Nurr1 monomer transfect... 39081058
Nuclear receptor subfamily 4 group A member 2 IC50 = 10000.0 nM 5.0 Inverse agonist activity at Gal4-fused human full length Nurr1 heterodimer trans... 39081058
Nuclear receptor subfamily 4 group A member 3 IC50 = 10000.0 nM 5.0 Inverse agonist activity at human NOR-1 (393 to 626 residues) transfected in HEK... 39081058
Nuclear receptor subfamily 4 group A member 2 IC50 = 12000.0 nM 4.92 Inverse agonist activity at Gal4-fused human full length Nurr1 homodimer transfe... 39081058

Literature References

PubMed DOI Target Context # Activities
39081058 10.1021/acs.jmedchem.4c01218 Nuclear receptor subfamily 4 group A member 2 11
39081058 10.1021/acs.jmedchem.4c01218 Nuclear receptor subfamily 4immunitygroup A member 1 2
39081058 10.1021/acs.jmedchem.4c01218 Nuclear receptor subfamily 4 group A member 3 2
33793232 10.1021/acs.jmedchem.1c00235 Retinoic acid receptor RXR-alpha 1
33793232 10.1021/acs.jmedchem.1c00235 Retinoic acid receptor RXR-beta 1
33793232 10.1021/acs.jmedchem.1c00235 Retinoic acid receptor RXR-gamma 1
39081058 10.1021/acs.jmedchem.4c01218 Unchecked 1
39081058 10.1021/acs.jmedchem.4c01218 Retinoic acid receptor RXR-alpha 1
39081058 10.1021/acs.jmedchem.4c01218 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine