Compound Detail

CHEMBL2068992

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C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCCN3)CC[C@]12O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2068992
Phase	Preclinical
Structure Type	MOL
InChI Key	FDRCYIBWOFKICN-PWHZFGDDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.6

MW (Da)

3.05

ALogP

HBA

HBD

89.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.6

EC50 1 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium/potassium-transporting ATPase CHEMBL2095186	IC50	6.6	6.6	251.2	1
Cavia porcellus CHEMBL369	EC50	5.3	5.3	5000.0	1
Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL4838	IC50	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium/potassium-transporting ATPase	IC50	=	251.19	nM	6.6	Displacement of [3H]ouabain from dog kidney Na+/K+ ATPase	8765522
Cavia porcellus	EC50	=	5000.0	nM	5.3	In vitro inotropic activity was determined by the affects of contractile force o...	9341924
Sodium/potassium-transporting ATPase subunit alpha-1	IC50	=	5000.0	nM	5.3	Inhibition of Na+/K+ ATPase from dog kidney	9341924

PubMed	DOI	Target Context	# Activities
9341924	10.1021/jm970312l	Cavia porcellus	3
9341924	10.1021/jm970312l	Sodium/potassium-transporting ATPase subunit alpha-1	1
9341924	10.1021/jm970312l	Unchecked	1
8765522	10.1021/jm950806n	Sodium/potassium-transporting ATPase	1
8765522	10.1021/jm950806n	ADMET	1

Data from ChEMBL 36 via Core Engine