Compound Detail

CHEMBL1086110

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CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1086110
Phase	Preclinical
Structure Type	MOL
InChI Key	YNADXFWEXJTQSZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

270.3

MW (Da)

2.86

ALogP

HBA

HBD

52.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H18N4O
MW	270.34
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-1.25

Activity Summary

IC50 20 meas. best 8.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409	IC50	8.15	7.8667	7.0	6
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	6.62	6.37	239.0	4
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717	IC50	6.16	6.135	690.0	2
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	6.04	6.04	919.0	2
3',5'-cyclic-AMP phosphodiesterase 7B CHEMBL4716	IC50	5.51	5.51	3100.0	1
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A CHEMBL3012	IC50	5.48	5.48	3345.0	1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241	IC50	5.43	5.25	3700.0	2
3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254	IC50	5.3	5.3	5000.0	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	5.26	5.26	5540.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	26.0	mL.min-1.g-1	Homo sapiens
CL	35.0	mL.min-1.g-1	Rattus norvegicus
CL	43.33	mL.min-1.kg-1	Rattus norvegicus
F	19.0	%	Rattus norvegicus
Fu	0.003	-	Rattus norvegicus
Fu	0.007	-	Rattus norvegicus
T1/2	0.05	hr	Homo sapiens
T1/2	0.01667	hr	Rattus norvegicus
T1/2	1.7	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	7.0	nM	8.15	Inhibition of recombinant PDE10A1 expressed in baculovirus infected SF21 cells u...	22834877
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	7.28	nM	8.14	Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system...	20450197
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	7.3	nM	8.14	Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli u...	21988093
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	17.0	nM	7.77	Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK29...	30587449
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	32.0	nM	7.5	Inhibition of PDE10A	21602043
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	32.0	nM	7.5	Inhibition of PDE10A (unknown origin)	23978358
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	239.0	nM	6.62	Inhibition of PDE2A	20450197
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	239.0	nM	6.62	Inhibition of recombinant PDE2A expressed in baculovirus infected SF21 cells usi...	22834877
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	270.0	nM	6.57	Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation...	21988093
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	IC50	=	690.0	nM	6.16	Inhibition of recombinant human PDE11A using [3H]cAMP after 1 hr by scintillatio...	21988093
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	IC50	=	779.0	nM	6.11	Inhibition of PDE11A	20450197
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	919.0	nM	6.04	Inhibition of PDE5A	20450197
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	920.0	nM	6.04	Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation...	21988093
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	2160.0	nM	5.67	Inhibition of human PDE2A using cAMP as substrate measured after 60 mins	30587449
3',5'-cyclic-AMP phosphodiesterase 7B	IC50	=	3100.0	nM	5.51	Inhibition of PDE7B	20450197
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A	IC50	=	3345.0	nM	5.48	Inhibition of recombinant human PDE7A using [3H]cAMP after 1 hr by scintillation...	21988093
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	IC50	=	3700.0	nM	5.43	Inhibition of PDE3A	20450197
3',5'-cyclic-AMP phosphodiesterase 4A	IC50	=	5000.0	nM	5.3	Inhibition of PDE4A	20450197
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	5540.0	nM	5.26	Inhibition of human full-length PDE4D2 expressed in Sf9 insect cells using cAMP ...	30587449
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	IC50	=	8500.0	nM	5.07	Inhibition of human GST-tagged PDE3A (484 to end residues) using cAMP as substra...	30587449

Literature References

PubMed	DOI	Target Context	# Activities
30587449	10.1016/j.bmcl.2018.12.029	ADMET	16
20450197	10.1021/jm1002793	Unchecked	11
22834877	10.1021/jm3004976	Unchecked	9
21988093	10.1021/jm2009138	Unchecked	9
21988093	10.1021/jm2009138	ADMET	2
20450197	10.1021/jm1002793	Rattus norvegicus	2
20450197	10.1021/jm1002793	High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	1
21988093	10.1021/jm2009138	3',5'-cyclic-AMP phosphodiesterase 4A	1
21988093	10.1021/jm2009138	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	1
21988093	10.1021/jm2009138	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	1
21988093	10.1021/jm2009138	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
21602043	10.1016/j.bmcl.2011.04.067	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
20450197	10.1021/jm1002793	High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	1
20450197	10.1021/jm1002793	3',5'-cyclic-AMP phosphodiesterase 4A	1
-	10.6019/CHEMBL5724796	Bromodomain-containing protein 4	1
20450197	10.1021/jm1002793	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
20450197	10.1021/jm1002793	cGMP-specific 3',5'-cyclic phosphodiesterase	1
20450197	10.1021/jm1002793	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	1
20450197	10.1021/jm1002793	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	1
20450197	10.1021/jm1002793	3',5'-cyclic-AMP phosphodiesterase 7B	1

Data from ChEMBL 36 via Core Engine