Compound Detail

CHEMBL1916127

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COc1cc(N2CCOCC2)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1916127
Phase	Preclinical
Structure Type	MOL
InChI Key	HMJXSCNBHAGAML-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.5

MW (Da)

3.71

ALogP

HBA

HBD

64.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409	IC50	10.0	10.0	0.1	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	7.38	7.38	42.0	1

Parameter	Value	Units	Species
T1/2	0.5	hr	Homo sapiens
T1/2	0.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	0.1	nM	10.0	Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli u...	21988093
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	42.0	nM	7.38	Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation...	21988093

PubMed	DOI	Target Context	# Activities
21988093	10.1021/jm2009138	Unchecked	9
21988093	10.1021/jm2009138	ADMET	3
21988093	10.1021/jm2009138	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
21988093	10.1021/jm2009138	cGMP-dependent 3',5'-cyclic phosphodiesterase	1

Data from ChEMBL 36 via Core Engine