Compound Detail

CHEMBL362451

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CCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)c3c(ncn3CC)n2)nc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL362451
Phase	Preclinical
Structure Type	MOL
InChI Key	YZDFSMNCHWAREF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.6

MW (Da)

4.16

ALogP

HBA

HBD

125.3

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.82	6.5025	150.0	4
Phosphodiesterase 3 CHEMBL2094125	IC50	6.24	6.24	580.0	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	150.0	nM	6.82	Inhibition of Phosphodiesterase 7	15780616
Unchecked	IC50	=	220.0	nM	6.66	Inhibition of Phosphodiesterase 1	15780616
Unchecked	IC50	=	270.0	nM	6.57	Inhibition of Phosphodiesterase 5	15780616
Phosphodiesterase 3	IC50	=	580.0	nM	6.24	Inhibition of Phosphodiesterase 3	15780616
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of Phosphodiesterase 4	15780616
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	1700.0	nM	5.77	Inhibition of Phosphodiesterase 2	15780616

PubMed	DOI	Target Context	# Activities
15780616	10.1016/j.bmcl.2005.02.025	Unchecked	9
15780616	10.1016/j.bmcl.2005.02.025	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
15780616	10.1016/j.bmcl.2005.02.025	Phosphodiesterase 3	1

Data from ChEMBL 36 via Core Engine