Compound Detail

CHEMBL98172

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Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL98172
Phase	Preclinical
Structure Type	MOL
InChI Key	QADGBOQVBUXZKO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

350.5

MW (Da)

5.27

ALogP

HBA

HBD

54.4

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H26O3
MW	350.46
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	0.17

Activity Summary

EC50 15 meas. best 8.4

Kd 6 meas. best 6.86

Ki 3 meas. best 6.86

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor alpha CHEMBL2055	EC50	8.4	8.4	4.0	1
Retinoic acid receptor RXR-alpha CHEMBL2061	Kd	6.86	6.785	138.0	2
Retinoic acid receptor RXR-alpha CHEMBL2061	Ki	6.86	6.86	138.0	1
Retinoic acid receptor RXR-beta CHEMBL1870	Ki	6.72	6.72	191.0	1
Retinoic acid receptor RXR-beta CHEMBL4047	Kd	6.72	6.675	191.0	2
Retinoic acid receptor RXR-alpha CHEMBL2061	EC50	6.68	6.55	210.0	4
Retinoic acid receptor RXR-beta CHEMBL1870	EC50	6.67	6.555	213.0	2
Retinoic acid receptor RXR-beta CHEMBL4047	EC50	6.67	6.67	213.0	2
Retinoic acid receptor RXR-gamma CHEMBL2004	EC50	6.61	6.265	246.0	2
Retinoic acid receptor RXR-gamma CHEMBL4402	EC50	6.61	6.61	246.0	2
Retinoic acid receptor RXR-gamma CHEMBL2004	Ki	6.52	6.52	299.0	1
Retinoic acid receptor RXR-gamma CHEMBL4402	Kd	6.52	6.445	299.0	2
Retinoic acid receptor gamma CHEMBL2003	EC50	5.79	5.79	1604.0	1
Retinoic acid receptor beta CHEMBL2008	EC50	5.68	5.68	2068.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor alpha	EC50	=	4.0	nM	8.4	Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR a...	10052980
Retinoic acid receptor RXR-alpha	Kd	=	138.0	nM	6.86	Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a ...	7636877
Retinoic acid receptor RXR-alpha	Ki	=	138.0	nM	6.86	Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alph...	10052980
Retinoic acid receptor RXR-beta	Kd	=	191.0	nM	6.72	Binding affinity to Retinoic acid receptor RXR-beta was determined in a competit...	7636877
Retinoic acid receptor RXR-beta	Ki	=	191.0	nM	6.72	Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta...	10052980
Retinoic acid receptor RXR-alpha	Kd	=	195.0	nM	6.71	Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX...	8071941
Retinoic acid receptor RXR-alpha	EC50	=	210.0	nM	6.68	Effective concentration against Retinoic acid receptor RXR-alpha	7650690
Retinoic acid receptor RXR-beta	EC50	=	213.0	nM	6.67	Transcriptional activity was evaluated in CV-1 cells transfected with expression...	10052980
Retinoic acid receptor RXR-beta	EC50	=	213.0	nM	6.67	Effective concentration against retinoid receptor isoform (RXR beta) expressed i...	8071941
Retinoic acid receptor RXR-beta	EC50	=	213.0	nM	6.67	Ability to activate gene expression at Retinoic acid receptor RXR-beta was evalu...	7636877
Retinoic acid receptor RXR-beta	Kd	=	232.0	nM	6.63	Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX...	8071941
Retinoic acid receptor RXR-gamma	EC50	=	246.0	nM	6.61	Transcriptional activity was evaluated in CV-1 cells transfected with expression...	10052980
Retinoic acid receptor RXR-gamma	EC50	=	246.0	nM	6.61	Effective concentration against retinoid receptor isoform (RXR gamma) expressed ...	8071941
Retinoic acid receptor RXR-gamma	EC50	=	246.0	nM	6.61	Ability to activate gene expression at Retinoic acid receptor RXR-gamma was eval...	7636877
Retinoic acid receptor RXR-alpha	EC50	=	279.0	nM	6.55	Ability to activate gene expression at Retinoic acid receptor RXR-alpha was eval...	7636877
Retinoic acid receptor RXR-alpha	EC50	=	279.0	nM	6.55	Transcriptional activity was evaluated in CV-1 cells transfected with expression...	10052980
Retinoic acid receptor RXR-gamma	Kd	=	299.0	nM	6.52	Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competit...	7636877
Retinoic acid receptor RXR-gamma	Ki	=	299.0	nM	6.52	Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamm...	10052980
Retinoic acid receptor RXR-beta	EC50	=	360.0	nM	6.44	Effective concentrations against Retinoic acid receptor RXR-beta	7650690
Retinoic acid receptor RXR-alpha	EC50	=	379.0	nM	6.42	Effective concentration against retinoid receptor isoform (RXR alpha) expressed ...	8071941

Literature References

PubMed	DOI	Target Context	# Activities
8071941	10.1021/jm00044a014	Retinoic acid receptor beta	2
10052980	10.1021/jm980621r	Retinoic acid receptor RXR-gamma	2
10052980	10.1021/jm980621r	Retinoic acid receptor RXR-beta	2
10052980	10.1021/jm980621r	Retinoic acid receptor RXR-alpha	2
10052980	10.1021/jm980621r	Retinoic acid receptor gamma	2
10052980	10.1021/jm980621r	Retinoic acid receptor beta	2
10052980	10.1021/jm980621r	Retinoic acid receptor alpha	2
8071941	10.1021/jm00044a014	Retinoic acid receptor RXR-gamma	2
8071941	10.1021/jm00044a014	Retinoic acid receptor RXR-beta	2
8071941	10.1021/jm00044a014	Retinoic acid receptor RXR-alpha	2
8071941	10.1021/jm00044a014	Retinoic acid receptor gamma	2
7650690	10.1021/jm00017a021	Retinoic acid receptor RXR-alpha	2
8071941	10.1021/jm00044a014	Retinoic acid receptor alpha	2
7636877	10.1021/jm00016a018	Retinoic acid receptor RXR-gamma	2
7636877	10.1021/jm00016a018	Retinoic acid receptor RXR-beta	2
7636877	10.1021/jm00016a018	Retinoic acid receptor RXR-alpha	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
7650690	10.1021/jm00017a021	Retinoic acid receptor gamma	1
7650690	10.1021/jm00017a021	Retinoic acid receptor RXR-beta	1
7650690	10.1021/jm00017a021	Retinoic acid receptor beta	1

Data from ChEMBL 36 via Core Engine