Compound Detail

CHEMBL4787162

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CCCCCn1c(-c2ccco2)nc2c(N(C)CCCO)nccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4787162
Phase	Preclinical
Structure Type	MOL
InChI Key	FXTXXZMNWIDRNU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.4

MW (Da)

3.70

ALogP

HBA

HBD

67.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	5.64	5.64	2300.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	5.54	5.54	2910.0	1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409	IC50	5.53	5.53	2950.0	1
3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275	IC50	5.46	5.46	3480.0	1
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A CHEMBL3012	IC50	5.14	5.14	7240.0	1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241	IC50	5.0	5.0	9920.0	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	4.66	4.66	21760.0	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	4.59	4.59	25760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	IC50	=	2300.0	nM	5.64	Inhibition of human recombinant PDE1B using cAMP as substrate incubated for 20 m...	33022582
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	2910.0	nM	5.54	Inhibition of human recombinant PDE5A using cGMP as substrate incubated for 20 m...	33022582
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	2950.0	nM	5.53	Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 20 ...	33022582
3',5'-cyclic-AMP phosphodiesterase 4B	IC50	=	3480.0	nM	5.46	Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 m...	33022582
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A	IC50	=	7240.0	nM	5.14	Inhibition of human recombinant PDE7A using cAMP as substrate incubated for 20 m...	33022582
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	IC50	=	9920.0	nM	5.0	Inhibition of human recombinant PDE3A using cAMP as substrate incubated for 20 m...	33022582
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	21760.0	nM	4.66	Inhibition of human recombinant PDE2A using cGMP as substrate incubated for 20 m...	33022582
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	25760.0	nM	4.59	Inhibition of human recombinant PDE4D using cAMP as substrate incubated for 20 m...	33022582

PubMed	DOI	Target Context	# Activities
33022582	10.1016/j.ejmech.2020.112854	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
33022582	10.1016/j.ejmech.2020.112854	3',5'-cyclic-AMP phosphodiesterase 4B	1
33022582	10.1016/j.ejmech.2020.112854	High affinity 3',5'-cyclic-AMP phosphodiesterase 7A	1
33022582	10.1016/j.ejmech.2020.112854	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	1
33022582	10.1016/j.ejmech.2020.112854	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
33022582	10.1016/j.ejmech.2020.112854	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	1
33022582	10.1016/j.ejmech.2020.112854	3',5'-cyclic-AMP phosphodiesterase 4D	1
33022582	10.1016/j.ejmech.2020.112854	cGMP-specific 3',5'-cyclic phosphodiesterase	1
33022582	10.1016/j.ejmech.2020.112854	Mus musculus	1

Data from ChEMBL 36 via Core Engine