Compound Detail

CHEMBL432057

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CC2CCCCC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL432057
Phase	Preclinical
Structure Type	MOL
InChI Key	KODNKGAUSNMURM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.6

MW (Da)

3.65

ALogP

HBA

HBD

94.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.4

EC50 1 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 3 CHEMBL2094125	IC50	9.4	9.4	0.4	1
Homo sapiens CHEMBL372	IC50	7.0	7.0	100.0	1
Homo sapiens CHEMBL372	EC50	6.29	6.29	510.0	1

Parameter	Value	Units	Species
T1/2	5.55	hr	-
T1/2	2.4	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 3	IC50	=	0.4	nM	9.4	Inhibition of human platelet c-AMP phosphodiesterase PDE 3	1321911
Homo sapiens	IC50	=	100.0	nM	7.0	Inhibition of ADP induced aggregation of human platelets after 15 min of incubat...	1321911
Homo sapiens	EC50	=	510.0	nM	6.29	Inhibition of ADP-induced aggregation of human platelets	1321911

PubMed	DOI	Target Context	# Activities
8230115	10.1021/jm00074a005	ADMET	4
1321911	10.1021/jm00092a020	Homo sapiens	2
1321911	10.1021/jm00092a020	Phosphodiesterase 3	1
1321911	10.1021/jm00092a020	No relevant target	1
1321911	10.1021/jm00092a020	Oryctolagus cuniculus	1

Data from ChEMBL 36 via Core Engine