Compound Detail

CHEMBL4517145

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CCOc1c(Cl)cc(-c2cnc(-c3ccc(C(=O)O)cc3)o2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4517145
Phase	Preclinical
Structure Type	MOL
InChI Key	PNCYUHNQVYHNOF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.2

MW (Da)

5.41

ALogP

HBA

HBD

72.6

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor beta CHEMBL3266	EC50	7.55	7.55	28.0	1
Retinoic acid receptor gamma CHEMBL4177	EC50	7.35	7.35	45.0	1
Retinoic acid receptor alpha CHEMBL2792	EC50	7.22	7.22	60.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor beta	EC50	=	28.0	nM	7.55	Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 2...	30792038
Retinoic acid receptor gamma	EC50	=	45.0	nM	7.35	Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after ...	30792038
Retinoic acid receptor alpha	EC50	=	60.0	nM	7.22	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