Compound Detail

CHEMBL208443

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL208443
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCIYBFFBVPVYLH-FGZHOGPDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.5

MW (Da)

4.46

ALogP

HBA

HBD

67.6

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 26A1 CHEMBL5141	IC50	8.89	8.89	1.3	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.48	5.48	3300.0	1

Parameter	Value	Units	Species
AUC	5434.0	ng.hr.mL-1	Mus musculus
Cmax	6700.0	nM	Mus musculus
F	73.0	%	Mus musculus
T1/2	2.76	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 26A1	IC50	=	1.3	nM	8.89	Inhibition of CYP26 expressed in human T47D cell line	16504501
Cytochrome P450 3A4	IC50	=	3300.0	nM	5.48	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