Compound Detail

CHEMBL4064344

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CCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4064344
Phase	Preclinical
Structure Type	MOL
InChI Key	OZDUBIZEHLUYCU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

3.60

ALogP

HBA

HBD

83.6

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	7.18	7.145	66.0	2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	5.7	5.6	2000.0	2
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241	IC50	5.38	5.235	4200.0	2
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	5.01	5.01	9800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	66.0	nM	7.18	Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall ...	28796496
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	78.0	nM	7.11	Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall ...	28796496
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	IC50	=	2000.0	nM	5.7	Inhibition of recombinant human full-length N-terminal GST-tagged PDE1A expresse...	28796496
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	IC50	=	3200.0	nM	5.5	Inhibition of recombinant human full-length N-terminal GST-tagged PDE1A expresse...	28796496
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	IC50	=	4200.0	nM	5.38	Inhibition of recombinant human N-terminal GST-tagged PDE3A (669 to 1141 residue...	28796496
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	IC50	=	8100.0	nM	5.09	Inhibition of recombinant human N-terminal GST-tagged PDE3A (669 to 1141 residue...	28796496
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	9800.0	nM	5.01	Inhibition of recombinant human full length N-terminal GST-tagged PDE5A1 express...	28796496

PubMed	DOI	Target Context	# Activities
28796496	10.1021/acs.jmedchem.7b00807	Unchecked	20
28796496	10.1021/acs.jmedchem.7b00807	cGMP-dependent 3',5'-cyclic phosphodiesterase	3
28796496	10.1021/acs.jmedchem.7b00807	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	3
28796496	10.1021/acs.jmedchem.7b00807	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	3
28796496	10.1021/acs.jmedchem.7b00807	3',5'-cyclic-AMP phosphodiesterase 4D	3
28796496	10.1021/acs.jmedchem.7b00807	cGMP-specific 3',5'-cyclic phosphodiesterase	3
28796496	10.1021/acs.jmedchem.7b00807	Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta	3
28796496	10.1021/acs.jmedchem.7b00807	3',5'-cyclic-AMP phosphodiesterase 7B	3
28796496	10.1021/acs.jmedchem.7b00807	High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	3
28796496	10.1021/acs.jmedchem.7b00807	High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	3
28796496	10.1021/acs.jmedchem.7b00807	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	3
28796496	10.1021/acs.jmedchem.7b00807	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	3
28796496	10.1021/acs.jmedchem.7b00807	No relevant target	1
28796496	10.1021/acs.jmedchem.7b00807	ADMET	1

Data from ChEMBL 36 via Core Engine