Compound Detail

CHEMBL4074744

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Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4074744
Phase	Preclinical
Structure Type	MOL
InChI Key	TTWAYHJJEHLVNR-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.2

MW (Da)

3.60

ALogP

HBA

HBD

63.4

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.1

EC50 1 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	8.1	8.1	8.0	2
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL4650	EC50	6.17	6.17	670.0	1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409	IC50	5.77	5.77	1700.0	2

Parameter	Value	Units	Species
AUC	508.0	ng.hr.mL-1	Rattus norvegicus
AUC	442.0	ng.hr.mL-1	Rattus norvegicus
CL	25.7	mL.min-1.g-1	Rattus norvegicus
CL	3.2	mL.min-1.g-1	Homo sapiens
CL	32.8	mL.min-1.kg-1	Rattus norvegicus
CL	50.0	%	Rattus norvegicus
Cmax	442.49	nM	Rattus norvegicus
F	87.0	%	Rattus norvegicus
Fu	0.08	-	Rattus norvegicus
Fu	0.04	-	Rattus norvegicus
T1/2	1.01	hr	Rattus norvegicus
Tmax	0.67	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	8.0	nM	8.1	Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as subst...	28165743
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	8.0	nM	8.1	Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro...	-
cGMP-dependent 3',5'-cyclic phosphodiesterase	EC50	=	670.0	nM	6.17	Inhibition of PDE2a in rat primary cortical neurons assessed as increase in Bay ...	28165743
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	1700.0	nM	5.77	Inhibition of PDE10A1 (unknown origin) using FAM-labeled cAMP as substrate prein...	28165743
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	1700.0	nM	5.77	Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro...	-

PubMed	DOI	Target Context	# Activities
28165743	10.1021/acs.jmedchem.6b01793	Rattus norvegicus	13
28165743	10.1021/acs.jmedchem.6b01793	cGMP-dependent 3',5'-cyclic phosphodiesterase	3
28165743	10.1021/acs.jmedchem.6b01793	Liver	2
28165743	10.1021/acs.jmedchem.6b01793	Brain	2
28165743	10.1021/acs.jmedchem.6b01793	Plasma	2
28165743	10.1021/acs.jmedchem.6b01793	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	1
28165743	10.1021/acs.jmedchem.6b01793	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	1
28165743	10.1021/acs.jmedchem.6b01793	3',5'-cyclic-AMP phosphodiesterase 4D	1
28165743	10.1021/acs.jmedchem.6b01793	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
28165743	10.1021/acs.jmedchem.6b01793	cGMP-specific 3',5'-cyclic phosphodiesterase	1
28165743	10.1021/acs.jmedchem.6b01793	Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'	1
28165743	10.1021/acs.jmedchem.6b01793	High affinity 3',5'-cyclic-AMP phosphodiesterase 7A	1
28165743	10.1021/acs.jmedchem.6b01793	High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	1
28165743	10.1021/acs.jmedchem.6b01793	High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	1
28165743	10.1021/acs.jmedchem.6b01793	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	1
28165743	10.1021/acs.jmedchem.6b01793	Cerebrospinal fluid	1

Data from ChEMBL 36 via Core Engine