Compound Detail

CHEMBL3349024

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C[C@]12CC[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3349024
Phase	Preclinical
Structure Type	MOL
InChI Key	CMHWMOGWFZWDMR-ANMMABRESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

536.7

MW (Da)

1.43

ALogP

HBA

HBD

145.9

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 7.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium/potassium-transporting ATPase CHEMBL2095186	IC50	7.98	7.3883	10.5	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium/potassium-transporting ATPase	IC50	=	10.5	nM	7.98	Inhibition of hog kidney Na+, K+-dependent ATPase	3020248
Sodium/potassium-transporting ATPase	IC50	=	16.0	nM	7.8	Inhibition of hog kidney Na+, K+-dependent ATPase	3020248
Sodium/potassium-transporting ATPase	IC50	=	38.9	nM	7.41	Inhibition of hog kidney Na+, K+-dependent ATPase	3020248
Sodium/potassium-transporting ATPase	IC50	=	60.3	nM	7.22	Inhibition of hog kidney Na+, K+-dependent ATPase	3020248
Sodium/potassium-transporting ATPase	IC50	=	93.3	nM	7.03	Inhibition of hog kidney Na+, K+-dependent ATPase	3020248
Sodium/potassium-transporting ATPase	IC50	=	129.0	nM	6.89	Inhibition of hog kidney Na+, K+-dependent ATPase	3020248

PubMed	DOI	Target Context	# Activities
3020248	10.1021/jm00160a025	Sodium/potassium-transporting ATPase	6

Data from ChEMBL 36 via Core Engine