Compound Detail

CHEMBL456170

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CCCC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL456170
Phase	Preclinical
Structure Type	MOL
InChI Key	FVEBILRIZNMCJN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.5

MW (Da)

4.46

ALogP

HBA

HBD

65.1

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	IC50	5.48	5.48	3300.0	1
Cyclic nucleotide specific phosphodiesterase CHEMBL1681621	IC50	5.19	5.19	6500.0	1
Phosphodiesterase 4 CHEMBL2093863	IC50	4.54	4.54	29000.0	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	4.54	4.54	28840.3	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	IC50	=	3300.0	nM	5.48	Antimicrobial activity against Trypanosoma cruzi Y infected in rat L6E9 myoblast...	20625148
Cyclic nucleotide specific phosphodiesterase	IC50	=	6500.0	nM	5.19	Inhibition of Trypanosoma cruzi Y PDEC after 30 mins	20625148
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	29000.0	nM	4.54	Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liq...	19049349
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	28840.32	nM	4.54	Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liq...	19049349
Phosphodiesterase 4	IC50	=	29000.0	nM	4.54	Inhibition of human PDE4 after 30 mins	20625148

PubMed	DOI	Target Context	# Activities
20625148	10.1128/aac.00313-10	Cyclic nucleotide specific phosphodiesterase	7
19049349	10.1021/jm701635j	3',5'-cyclic-AMP phosphodiesterase 4D	2
20625148	10.1128/aac.00313-10	ADMET	1
20625148	10.1128/aac.00313-10	Phosphodiesterase 4	1
20625148	10.1128/aac.00313-10	Trypanosoma cruzi	1

Data from ChEMBL 36 via Core Engine