Compound Detail

CHEMBL2303724

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CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3OC4CO[C@@H](c5ccccc5)OC4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2303724
Phase	Preclinical
Structure Type	MOL
InChI Key	GFNUSGNYVHOQBV-QSEFJCNQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

716.1

MW (Da)

2.06

ALogP

HBA

HBD

191.7

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HASMC CHEMBL614150	IC50	7.7	7.7	20.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.04	6.04	923.0	1

Parameter	Value	Units	Species
T1/2	1.9	hr	-
T1/2	2.3	hr	-
T1/2	4.2	hr	-
T1/2	13.0	hr	-
T1/2	20.0	hr	-
T1/2	20.0	hr	-
T1/2	20.0	hr	-
T1/2	20.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HASMC	IC50	=	20.0	nM	7.7	Concentration inducing 50% inhibition of Human aortic smooth muscle cell (HASMC)...	15125941
NON-PROTEIN TARGET	IC50	=	923.0	nM	6.04	Concentration inducing 50% inhibition of human aortic endothelial cell (HAEC) pr...	15125941

PubMed	DOI	Target Context	# Activities
15125941	10.1016/j.bmcl.2004.03.049	ADMET	10
15125941	10.1016/j.bmcl.2004.03.049	HASMC	1
15125941	10.1016/j.bmcl.2004.03.049	NON-PROTEIN TARGET	1
15125941	10.1016/j.bmcl.2004.03.049	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine