Compound Detail

CHEMBL5417665

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O=C(O)/C=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5417665
Phase	Preclinical
Structure Type	MOL
InChI Key	UJHITBMWYDKLJI-VAWYXSNFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

291.3

MW (Da)

4.11

ALogP

HBA

HBD

63.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H13NO3
MW	291.31
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-0.16

Activity Summary

IC50 6 meas. best 5.72

EC50 3 meas. best 4.89

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 4immunitygroup A member 1 CHEMBL1293229	IC50	5.72	5.72	1900.0	1
Nuclear receptor subfamily 4 group A member 2 CHEMBL5002	IC50	5.52	5.39	3000.0	4
Nuclear receptor subfamily 4 group A member 3 CHEMBL1961792	IC50	5.42	5.42	3800.0	1
Retinoic acid receptor RXR-alpha CHEMBL2061	EC50	4.89	4.89	13000.0	2
Retinoic acid receptor RXR-beta CHEMBL1870	EC50	4.88	4.88	13100.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	1.467	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 4immunitygroup A member 1	IC50	=	1900.0	nM	5.72	Inverse agonist activity at human Nur77 (358 to 598 residues) transfected in HEK...	39081058
Nuclear receptor subfamily 4 group A member 2	IC50	=	3000.0	nM	5.52	Inverse agonist activity at Gal4-fused human full length Nurr1 monomer transfect...	39081058
Nuclear receptor subfamily 4 group A member 3	IC50	=	3800.0	nM	5.42	Inverse agonist activity at human NOR-1 (393 to 626 residues) transfected in HEK...	39081058
Nuclear receptor subfamily 4 group A member 2	IC50	=	4000.0	nM	5.4	Inverse agonist activity at Gal4-fused human full length Nurr1 heterodimer trans...	39081058
Nuclear receptor subfamily 4 group A member 2	IC50	=	4400.0	nM	5.36	Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected i...	39081058
Nuclear receptor subfamily 4 group A member 2	IC50	=	5300.0	nM	5.28	Inverse agonist activity at Gal4-fused human full length Nurr1 homodimer transfe...	39081058
Retinoic acid receptor RXR-alpha	EC50	=	13000.0	nM	4.89	Agonist activity at full length human RXR alpha expressed in HEK293T cells measu...	38064686
Retinoic acid receptor RXR-alpha	EC50	=	13000.0	nM	4.89	Agonist activity at Gal4-fused human RXRalpha transfected in HEK293T cells incub...	39081058
Retinoic acid receptor RXR-beta	EC50	=	13100.0	nM	4.88	Agonist activity at full length human RXR beta expressed in HEK293T cells measur...	38064686

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
38064686	10.1021/acs.jmedchem.3c01435	Retinoic acid receptor RXR-alpha	2
38064686	10.1021/acs.jmedchem.3c01435	Retinoic acid receptor RXR-beta	2
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
38064686	10.1021/acs.jmedchem.3c01435	Retinoic acid receptor RXR-gamma	1
39081058	10.1021/acs.jmedchem.4c01218	Retinoic acid receptor RXR-alpha	1
39081058	10.1021/acs.jmedchem.4c01218	Nuclear receptor subfamily 1 group I member 2	1

Data from ChEMBL 36 via Core Engine