Compound Detail

CHEMBL208154

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C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL208154
Phase	Preclinical
Structure Type	MOL
InChI Key	YLMRCYCGLCIPMC-IERDGZPVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.5

MW (Da)

4.07

ALogP

HBA

HBD

67.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 26A1 CHEMBL5141	IC50	7.7	7.7	20.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.2	5.2	6300.0	1

Parameter	Value	Units	Species
AUC	4919.0	ng.hr.mL-1	Mus musculus
Cmax	6000.0	nM	Mus musculus
F	99.0	%	Mus musculus
T1/2	2.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 26A1	IC50	=	20.0	nM	7.7	Inhibition of CYP26 expressed in human T47D cell line	16504501
Cytochrome P450 3A4	IC50	=	6300.0	nM	5.2	Inhibition of CYP3A4	16504501

PubMed	DOI	Target Context	# Activities
16504501	10.1016/j.bmcl.2006.02.020	Mus musculus	4
16504501	10.1016/j.bmcl.2006.02.020	Cytochrome P450 26A1	1
16504501	10.1016/j.bmcl.2006.02.020	Cytochrome P450 3A4	1
16504501	10.1016/j.bmcl.2006.02.020	T47D	1
16504501	10.1016/j.bmcl.2006.02.020	Cytochrome P450 1A2	1
16504501	10.1016/j.bmcl.2006.02.020	Cytochrome P450 2D6	1
16504501	10.1016/j.bmcl.2006.02.020	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine