Compound Detail

CHEMBL456618

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O=C(CC1CCCCC1)c1ccc(OC(F)F)c(OC(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL456618
Phase	Preclinical
Structure Type	MOL
InChI Key	DIBFAFWXUWEHTI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.3

MW (Da)

5.04

ALogP

HBA

HBD

35.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 4 CHEMBL2093863	IC50	5.28	5.28	5200.0	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	5.28	5.28	5200.0	2
Cyclic nucleotide specific phosphodiesterase CHEMBL1681621	IC50	5.27	5.27	5400.0	1
Trypanosoma cruzi CHEMBL368	IC50	5.24	5.24	5700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	5200.0	nM	5.28	Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liq...	19049349
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	5248.07	nM	5.28	Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liq...	19049349
Phosphodiesterase 4	IC50	=	5200.0	nM	5.28	Inhibition of human PDE4 after 30 mins	20625148
Cyclic nucleotide specific phosphodiesterase	IC50	=	5400.0	nM	5.27	Inhibition of Trypanosoma cruzi Y PDEC after 30 mins	20625148
Trypanosoma cruzi	IC50	=	5700.0	nM	5.24	Antimicrobial activity against Trypanosoma cruzi Y infected in rat L6E9 myoblast...	20625148

PubMed	DOI	Target Context	# Activities
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	Cyclic nucleotide specific phosphodiesterase	1
20625148	10.1128/aac.00313-10	Trypanosoma cruzi	1

Data from ChEMBL 36 via Core Engine