Compound Detail

CHEMBL112996

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COc1cc2c3c(n1)C(c1ccccc1)=NC(NC(=O)c1cccnc1)C(=O)N3CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL112996
Phase	Preclinical
Structure Type	MOL
InChI Key	MXUGSITVXIZQHM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.4

MW (Da)

1.98

ALogP

HBA

HBD

96.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 4 CHEMBL2093863	IC50	5.37	4.755	4300.0	2
Phosphodiesterase 1 CHEMBL2095150	IC50	5.24	4.895	5800.0	2
Phosphodiesterase 3 CHEMBL2094125	IC50	4.51	4.51	31000.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	4.02	4.02	95000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 4	IC50	=	4300.0	nM	5.37	Inhibition of phosphodiesterase 4	15149695
Phosphodiesterase 1	IC50	=	5800.0	nM	5.24	Inhibition of Phosphodiesterase 1	15149695
Phosphodiesterase 1	IC50	=	28000.0	nM	4.55	Inhibition of Phosphodiesterase 1	15149695
Phosphodiesterase 3	IC50	=	31000.0	nM	4.51	Inhibition of phosphodiesterase 3	15149695
Phosphodiesterase 4	IC50	=	73000.0	nM	4.14	Inhibition of phosphodiesterase 4	15149695
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	95000.0	nM	4.02	Inhibition of Phosphodiesterase 5	15149695

PubMed	DOI	Target Context	# Activities
15149695	10.1016/j.bmcl.2004.03.067	Phosphodiesterase 4	2
15149695	10.1016/j.bmcl.2004.03.067	Phosphodiesterase 1	2
15149695	10.1016/j.bmcl.2004.03.067	Phosphodiesterase 3	2
15149695	10.1016/j.bmcl.2004.03.067	cGMP-specific 3',5'-cyclic phosphodiesterase	2

Data from ChEMBL 36 via Core Engine