Compound Detail

CHEMBL3220717

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[2H]C([2H])([2H])C(O)(CCC[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@H](O)C[C@@H](O)C3)CCC[C@]12C)C([2H])([2H])[2H]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3220717
Phase	Preclinical
Structure Type	MOL
InChI Key	RAYDHJNMFBHXHA-GTNKKRNESA-N
Parent Compound	CHEMBL3546263
Active Moiety	CHEMBL3546263

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

594.7

MW (Da)

6.77

ALogP

HBA

HBD

80.9

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 10.05

EC50 1 meas. best 9.82

Kd 1 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	10.05	9.7767	0.1	3
Vitamin D3 receptor A CHEMBL3217399	EC50	9.82	9.82	0.1	1
Vitamin D3 receptor A CHEMBL3217399	Kd	5.75	5.75	1800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	0.09	nM	10.05	Antiproliferative activity against ER positive human MCF10CA1a cells after 3 day...	22180837
Vitamin D3 receptor A	EC50	=	0.15	nM	9.82	Agonist activity at zebrafish gal4-VDR LBD expressed in human MCF7 cells by luci...	22180837
NON-PROTEIN TARGET	IC50	=	0.23	nM	9.64	Antiproliferative activity against ER positive human MCF10AT1 cells after 3 days...	22180837
NON-PROTEIN TARGET	IC50	=	0.23	nM	9.64	Antiproliferative activity against ER positive human MCF10DCIS.com cells after 3...	22180837
Vitamin D3 receptor A	Kd	=	1800.0	nM	5.75	Agonist activity at zebrafish VDR LBD assessed as binding affinity to TAMRA-labe...	22180837

PubMed	DOI	Target Context	# Activities
22180837	10.1039/c1md00059d	NON-PROTEIN TARGET	6
22180837	10.1039/c1md00059d	Vitamin D3 receptor A	4

Data from ChEMBL 36 via Core Engine