Compound Detail

CHEMBL18474

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CCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL18474
Phase	Preclinical
Structure Type	MOL
InChI Key	WBWGCWQURVZTRH-ZJUUUORDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

287.4

MW (Da)

1.94

ALogP

HBA

HBD

64.6

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3774	IC50	6.96	6.96	110.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478	IC50	6.85	6.85	140.0	1
Phosphodiesterase 3 CHEMBL2094125	IC50	4.42	4.42	38000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	IC50	=	110.0	nM	6.96	Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiest...	9990447
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	140.0	nM	6.85	Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiest...	9990447
Phosphodiesterase 3	IC50	=	38000.0	nM	4.42	Optimum inhibitory concentration required to inhibit cGMP specific phosphodieste...	9990447

PubMed	DOI	Target Context	# Activities
9990447	10.1016/s0960-894x(98)00681-7	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	1
9990447	10.1016/s0960-894x(98)00681-7	Phosphodiesterase 3	1
9990447	10.1016/s0960-894x(98)00681-7	cGMP-specific 3',5'-cyclic phosphodiesterase	1

Data from ChEMBL 36 via Core Engine