Compound Detail

CHEMBL4524451

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COC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CNc3cccc(O)c3)CCC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4524451
Phase	Preclinical
Structure Type	MOL
InChI Key	ZAISNORFBMTUIL-OYYJDRQSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.6

MW (Da)

6.87

ALogP

HBA

HBD

41.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.16

EC50 1 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vitamin D3 receptor CHEMBL5601	EC50	6.22	6.22	600.0	1
Unchecked CHEMBL612545	IC50	6.16	6.06	700.0	2

Parameter	Value	Units	Species
T1/2	0.7167	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vitamin D3 receptor	EC50	=	600.0	nM	6.22	Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expre...	30471551
Unchecked	IC50	=	700.0	nM	6.16	Inhibition of Hedgehog signaling pathway in mouse ASZ001 cells assessed as reduc...	30471551
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as re...	30471551

PubMed	DOI	Target Context	# Activities
30471551	10.1016/j.ejmech.2018.11.028	Unchecked	3
30471551	10.1016/j.ejmech.2018.11.028	Vitamin D3 receptor	3
30471551	10.1016/j.ejmech.2018.11.028	ADMET	2
30471551	10.1016/j.ejmech.2018.11.028	No relevant target	2

Data from ChEMBL 36 via Core Engine