Compound Detail

CHEMBL5432407

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CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C(F)F)nn2-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5432407
Phase	Preclinical
Structure Type	MOL
InChI Key	YFJNYMCLZGUFEA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

424.5

MW (Da)

4.24

ALogP

HBA

HBD

68.8

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H22F2N6O
MW	424.46
Aromatic Rings	4
Heavy Atoms	31
NP-Likeness	-2.02

Activity Summary

IC50 4 meas. best 7.92

EC50 2 meas. best 5.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717	IC50	7.92	7.92	12.0	2
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL4295711	EC50	5.68	5.64	2100.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	5.25	5.25	5600.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.24	5.24	5800.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.06	hr	Mus musculus
T1/2	0.07167	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	IC50	=	12.0	nM	7.92	Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues...	37862143
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	IC50	=	12.0	nM	7.92	Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues...	38614063
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	EC50	=	2100.0	nM	5.68	Inhibition of PDE11A4 in mouse HT-22 cells assessed as reduction in cGMP hydroly...	37862143
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	EC50	=	2500.0	nM	5.6	Inhibition of PDE11A4 in mouse HT-22 cells assessed as reduction in cAMP hydroly...	37862143
Cytochrome P450 2C9	IC50	=	5600.0	nM	5.25	Inhibition of human recombinant CYP2C9 using 7-methoxy-4-(trifluoromethyl)-couma...	37862143
Cytochrome P450 3A4	IC50	=	5800.0	nM	5.24	Inhibition of human recombinant CYP3A4 using midazolam as substrate in presence ...	37862143

Literature References

PubMed	DOI	Target Context	# Activities
37862143	10.1021/acs.jmedchem.3c01088	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	5
37862143	10.1021/acs.jmedchem.3c01088	ADMET	3
37862143	10.1021/acs.jmedchem.3c01088	High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	2
37862143	10.1021/acs.jmedchem.3c01088	High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	2
37862143	10.1021/acs.jmedchem.3c01088	3',5'-cyclic-AMP phosphodiesterase 7B	2
37862143	10.1021/acs.jmedchem.3c01088	cGMP-dependent 3',5'-cyclic phosphodiesterase	2
37862143	10.1021/acs.jmedchem.3c01088	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	2
37862143	10.1021/acs.jmedchem.3c01088	Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'	1
38614063	10.1016/j.ejmech.2024.116386	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	1
37862143	10.1021/acs.jmedchem.3c01088	HT-22	1
37862143	10.1021/acs.jmedchem.3c01088	Unchecked	1
37862143	10.1021/acs.jmedchem.3c01088	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
37862143	10.1021/acs.jmedchem.3c01088	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	1
37862143	10.1021/acs.jmedchem.3c01088	cGMP-specific 3',5'-cyclic phosphodiesterase	1
37862143	10.1021/acs.jmedchem.3c01088	3',5'-cyclic-AMP phosphodiesterase 4D	1
37862143	10.1021/acs.jmedchem.3c01088	Cytochrome P450 2C9	1
37862143	10.1021/acs.jmedchem.3c01088	Cytochrome P450 2D6	1
37862143	10.1021/acs.jmedchem.3c01088	Cytochrome P450 3A4	1
37862143	10.1021/acs.jmedchem.3c01088	No relevant target	1

Data from ChEMBL 36 via Core Engine