Compound Detail

CHEMBL5285855

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C[C@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5285855
Phase	Preclinical
Structure Type	MOL
InChI Key	FIUCLBJMUGCQTF-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

357.9

MW (Da)

4.06

ALogP

HBA

HBD

75.6

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H20ClN5O
MW	357.85
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-1.58

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A CHEMBL4640	IC50	9.0	9.0	1.0	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	8.89	8.89	1.3	1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409	IC50	8.64	8.64	2.3	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	8.62	8.62	2.4	1
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A CHEMBL3012	IC50	8.6	8.6	2.5	1
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A CHEMBL3535	IC50	7.96	7.96	11.0	3
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	6.44	6.44	366.0	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	6.26	6.26	554.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	IC50	=	1.0	nM	9.0	Affinity Biochemical interaction: (inhibition of enzyme activity with [3H]cGMP o...	-
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	1.3	nM	8.89	Affinity Biochemical interaction: (inhibition of enzyme activity with [3H]cGMP o...	-
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	2.3	nM	8.64	Affinity Biochemical interaction: (inhibition of enzyme activity with [3H]cGMP o...	-
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	2.4	nM	8.62	Affinity Biochemical interaction: (inhibition of enzyme activity with [3H]cGMP o...	-
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A	IC50	=	2.5	nM	8.6	Affinity Biochemical interaction: (inhibition of enzyme activity with [3H]cGMP o...	-
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	IC50	=	11.0	nM	7.96	Inhibition of PDE9A (unknown origin)	33412421
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	IC50	=	11.0	nM	7.96	Inhibition of PDE9A (181 to 506 residues) (unknown origin) using [3H]-cGMP subst...	37536210
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	IC50	=	11.0	nM	7.96	Affinity Biochemical interaction: (inhibition of enzyme activity with [3H]cGMP o...	-
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	366.0	nM	6.44	Inhibition of PDE5A1 (535 to 860 residues) (unknown origin) using [3H]-cGMP subs...	37536210
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	IC50	=	554.0	nM	6.26	Inhibition of PDE1B2 (10 to 487 residues) (unknown origin) using [3H]-cGMP subst...	37536210

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724796	Casein kinase I isoform delta	1
-	10.6019/CHEMBL5724796	Bromodomain-containing protein 4	1
-	10.6019/CHEMBL5724796	Transcription intermediary factor 1-alpha	1
-	10.6019/CHEMBL5724796	Peregrin	1
-	10.6019/CHEMBL5724796	Fibroblast growth factor receptor 2	1
-	10.6019/CHEMBL5724796	Tyrosine-protein kinase ABL1	1
-	10.6019/CHEMBL5724796	Aurora kinase A	1
-	10.6019/CHEMBL5724796	Mitogen-activated protein kinase 1	1
-	10.6019/CHEMBL5724796	Glycogen synthase kinase-3 beta	1
-	10.6019/CHEMBL5724796	Cyclin-dependent kinase 2	1
33412421	10.1016/j.ejmech.2020.113123	High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	1
-	10.6019/CHEMBL5723035	3',5'-cyclic-AMP phosphodiesterase 4D	1
-	10.6019/CHEMBL5723035	High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	1
-	10.6019/CHEMBL5723035	High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	1
-	10.6019/CHEMBL5723035	High affinity 3',5'-cyclic-AMP phosphodiesterase 7A	1
-	10.6019/CHEMBL5723035	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
-	10.6019/CHEMBL5723035	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
37536210	10.1016/j.ejmech.2023.115682	cGMP-specific 3',5'-cyclic phosphodiesterase	1
37536210	10.1016/j.ejmech.2023.115682	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	1
37536210	10.1016/j.ejmech.2023.115682	High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	1

Data from ChEMBL 36 via Core Engine