Compound Detail

CHEMBL2063141

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2063141
Phase	Preclinical
Structure Type	MOL
InChI Key	KJWMQESDDWGHHO-DFBDCSAJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

266.5

MW (Da)

5.03

ALogP

HBA

HBD

20.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Molecular identity unknown CHEMBL612546	IC50	5.55	5.53	2800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Molecular identity unknown	IC50	=	2800.0	nM	5.55	Inhibition of Hedgehog signaling in mouse C3H10T1/2 cells assessed as downregula...	24900716
Molecular identity unknown	IC50	=	3100.0	nM	5.51	Inhibition of Hedgehog signaling in mouse C3H10T1/2 cells assessed as downregula...	24900716

PubMed	DOI	Target Context	# Activities
24900716	10.1021/ml400014t	Molecular identity unknown	8
24900716	10.1021/ml400014t	Vitamin D3 receptor	4
22687748	10.1016/j.bmcl.2012.05.037	HT-29	3
22687748	10.1016/j.bmcl.2012.05.037	Vitamin D3 receptor	2
22687748	10.1016/j.bmcl.2012.05.037	Molecular identity unknown	2
22687748	10.1016/j.bmcl.2012.05.037	Protein smoothened	1
22687748	10.1016/j.bmcl.2012.05.037	NON-PROTEIN TARGET	1
24730984	10.1021/jm401812d	Vitamin D3 receptor	1
24730984	10.1021/jm401812d	Molecular identity unknown	1
25676864	10.1016/j.ejmech.2015.01.049	Vitamin D3 receptor	1
25676864	10.1016/j.ejmech.2015.01.049	Molecular identity unknown	1

Data from ChEMBL 36 via Core Engine