Compound Detail

CHEMBL506893

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CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCOC(=O)CCCO[N+](=O)[O-])CC4)ccc3OCC)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL506893
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJMRFSBLSYTEBI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

635.7

MW (Da)

1.51

ALogP

HBA

HBD

192.1

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.04

IC50 1 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aorta CHEMBL4651286	EC50	7.04	6.79	91.2	2
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	6.28	6.28	530.0	1
Corpus cavernosum CHEMBL4651287	EC50	6.14	6.14	724.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aorta	EC50	=	91.2	nM	7.04	Inhibition of phenylephrine-induced contraction of smooth muscles in New Zealand...	18393409
Aorta	EC50	=	288.4	nM	6.54	Inhibition of phenylephrine-induced contraction of smooth muscles in New Zealand...	18393409
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	530.0	nM	6.28	Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis	18393409
Corpus cavernosum	EC50	=	724.44	nM	6.14	Inhibition of phenylephrine-induced contraction of smooth muscles in New Zealand...	18393409

PubMed	DOI	Target Context	# Activities
18393409	10.1021/jm701400r	Aorta	4
18393409	10.1021/jm701400r	Corpus cavernosum	2
18393409	10.1021/jm701400r	cGMP-specific 3',5'-cyclic phosphodiesterase	1

Data from ChEMBL 36 via Core Engine