Compound Detail

CHEMBL261115

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CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL261115
Phase	Preclinical
Structure Type	MOL
InChI Key	BGAAFMPMYBBQHT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.4

MW (Da)

2.79

ALogP

HBA

HBD

86.6

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.17

EC50 2 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.52	6.15	300.0	2
Steroidogenic factor 1 CHEMBL4666	IC50	6.17	6.17	680.0	1
Nuclear receptor ROR-alpha CHEMBL5868	IC50	5.78	5.78	1680.0	1
Unchecked CHEMBL612545	IC50	5.01	5.01	9670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	300.0	nM	6.52	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Steroidogenic factor 1	IC50	=	680.0	nM	6.17	Inhibition of GAL4-tagged NR5A1 by luciferase assay	18374567
Unchecked	EC50	=	1668.0	nM	5.78	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
Nuclear receptor ROR-alpha	IC50	=	1680.0	nM	5.78	Inhibition of GAL4-tagged RORalpha by luciferase assay	18374567
Unchecked	IC50	=	9670.0	nM	5.01	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-

PubMed	DOI	Target Context	# Activities
18374567	10.1016/j.bmcl.2008.03.027	Steroidogenic factor 1	1
18374567	10.1016/j.bmcl.2008.03.027	Nuclear receptor ROR-alpha	1
18374567	10.1016/j.bmcl.2008.03.027	Unchecked	1

Data from ChEMBL 36 via Core Engine