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Compound Detail

CHEMBL5555816

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CN(C)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5555816
Phase Preclinical
Structure Type MOL
InChI Key ONNLRDYEHSIWHB-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

354.8
MW (Da)
4.68
ALogP
3
HBA
0
HBD
46.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClN2O2
MW 354.84
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.10

Activity Summary

IC50 6 meas. best 4.92
Kd 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 4 group A member 2
CHEMBL5002
 Kd 6.22 6.22 600.0 1
Nuclear receptor subfamily 4 group A member 2
CHEMBL5002
 IC50 4.92 4.7525 12000.0 4
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 IC50 4.7 4.7 20000.0 1
Nuclear receptor subfamily 4 group A member 3
CHEMBL1961792
 IC50 4.54 4.54 29000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1483 hr Rattus norvegicus

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 = 600.0 nM 6.22 Binding affinity to human N-terminal His6 tagged Nurr1 LBD (362 to 598 residues)... 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 heterodimer trans... 39081058
Nuclear receptor subfamily 4 group A member 2 IC50 = 13000.0 nM 4.89 Inverse agonist activity at Gal4-fused human full length Nurr1 monomer transfect... 39081058
Nuclear receptor subfamily 4immunitygroup A member 1 IC50 = 20000.0 nM 4.7 Inverse agonist activity at human Nur77 (358 to 598 residues) transfected in HEK... 39081058
Nuclear receptor subfamily 4 group A member 2 IC50 = 24000.0 nM 4.62 Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected i... 39081058
Nuclear receptor subfamily 4 group A member 2 IC50 = 26000.0 nM 4.58 Inverse agonist activity at Gal4-fused human full length Nurr1 homodimer transfe... 39081058
Nuclear receptor subfamily 4 group A member 3 IC50 = 29000.0 nM 4.54 Inverse agonist activity at human NOR-1 (393 to 626 residues) transfected in HEK... 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 Unchecked 6
39081058 10.1021/acs.jmedchem.4c01218 ADMET 3
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
39081058 10.1021/acs.jmedchem.4c01218 Retinoic acid receptor RXR-alpha 1
39081058 10.1021/acs.jmedchem.4c01218 HEK-293T 1
39081058 10.1021/acs.jmedchem.4c01218 Nuclear receptor subfamily 1 group I member 2 1
39081058 10.1021/acs.jmedchem.4c01218 Nuclear receptor subfamily 1 group I member 3 1

Data from ChEMBL 36 via Core Engine