Compound Detail

CHEMBL210930

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CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CN(CC)C3)c(CC)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210930
Phase	Preclinical
Structure Type	MOL
InChI Key	INLBUQIADGPECI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.5

MW (Da)

3.41

ALogP

HBA

HBD

106.3

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	8.26	8.26	5.5	2
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' CHEMBL3977	IC50	6.08	6.08	840.0	1

Parameter	Value	Units	Species
CL	17.5	mL.min-1.kg-1	Canis lupus familiaris
F	76.0	%	Canis lupus familiaris
T1/2	9.0	hr	Canis lupus familiaris
Tmax	1.4	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	5.5	nM	8.26	Inhibition of human corpus cavernosum PDE5	16759100
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	5.5	nM	8.26	Inhibition of human corpus cavernosum PDE5	16759100
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'	IC50	=	840.0	nM	6.08	Inhibition of canine retinal cone PDE6	16759100

PubMed	DOI	Target Context	# Activities
16759100	10.1021/jm060113e	Canis familiaris	6
16759100	10.1021/jm060113e	cGMP-specific 3',5'-cyclic phosphodiesterase	2
16759100	10.1021/jm060113e	No relevant target	2
16759100	10.1021/jm060113e	Caco-2	2
16759100	10.1021/jm060113e	Unchecked	1
16759100	10.1021/jm060113e	Molecular identity unknown	1
16759100	10.1021/jm060113e	Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'	1

Data from ChEMBL 36 via Core Engine