Compound Detail

CHEMBL4448702

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Cc1cc(C(=O)O)ccc1-c1noc(-c2cc3c(C)ccc(C)c3o2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4448702
Phase	Preclinical
Structure Type	MOL
InChI Key	MUBBIFQEGNXPNA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

348.4

MW (Da)

4.77

ALogP

HBA

HBD

89.4

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor gamma CHEMBL4177	EC50	7.89	7.89	13.0	1
Retinoic acid receptor beta CHEMBL3266	EC50	7.33	7.33	47.0	1
Retinoic acid receptor alpha CHEMBL2792	EC50	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor gamma	EC50	=	13.0	nM	7.89	Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after ...	30792038
Retinoic acid receptor beta	EC50	=	47.0	nM	7.33	Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 2...	30792038
Retinoic acid receptor alpha	EC50	=	600.0	nM	6.22	Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after ...	30792038

PubMed	DOI	Target Context	# Activities
30792038	10.1016/j.bmcl.2019.02.011	Unchecked	2
30792038	10.1016/j.bmcl.2019.02.011	Retinoic acid receptor beta	1
30792038	10.1016/j.bmcl.2019.02.011	Retinoic acid receptor alpha	1
30792038	10.1016/j.bmcl.2019.02.011	Retinoic acid receptor gamma	1

Data from ChEMBL 36 via Core Engine