Compound Detail

CHEMBL3329776

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COc1cc(/C=C/c2ccc(CCC(OS(C)(=O)=O)C(C)(C)C)cc2)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3329776
Phase	Preclinical
Structure Type	MOL
InChI Key	ZSIANVFNRRYAFE-VAWYXSNFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.6

MW (Da)

5.20

ALogP

HBA

HBD

61.8

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.89

IC50 1 meas. best 5.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial CHEMBL3329080	Ki	6.89	6.89	130.0	1
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial CHEMBL4521	Ki	6.42	6.42	380.0	1
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial CHEMBL4521	IC50	5.27	5.27	5400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial	Ki	=	130.0	nM	6.89	Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine ad...	25148392
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial	Ki	=	380.0	nM	6.42	Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(...	25148392
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial	IC50	=	5400.0	nM	5.27	Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(...	25148392

PubMed	DOI	Target Context	# Activities
25148392	10.1021/jm5009314	1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial	2
25148392	10.1021/jm5009314	25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial	1
25148392	10.1021/jm5009314	Unchecked	1

Data from ChEMBL 36 via Core Engine