Compound Detail

CHEMBL427124

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C[C@@H]1C[C@@]2(N=C(N)CS2)C2(O[Si](C)(C)C)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54CO[Si](C)(C)C)C[C@H]3O[C@@H]2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL427124
Phase	Preclinical
Structure Type	MOL
InChI Key	UWNBDYPUCHQNFS-FWAKGOJHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

761.1

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C38H60N2O8SSi2
MW	761.14

Activity Summary

IC50 3 meas. best 5.12

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.12	5.12	7544.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.07	5.07	8595.0	1
Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL4131	IC50	4.3	4.3	50000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	7544.0	nM	5.12	Concentration required for 50% growth inhibition of human A549 cancer cell lines...	15689169
NON-PROTEIN TARGET	IC50	=	8595.0	nM	5.07	Concentration required for 50% growth inhibition of human Hs 683 cancer cell lin...	15689169
Sodium/potassium-transporting ATPase subunit alpha-1	IC50	=	50000.0	nM	4.3	In vitro inhibitory activity against porcine Na+/K+-ATPase	15689169

Literature References

PubMed	DOI	Target Context	# Activities
15689169	10.1021/jm049405a	NON-PROTEIN TARGET	1
15689169	10.1021/jm049405a	U373 MG	1
15689169	10.1021/jm049405a	HCT-15	1
15689169	10.1021/jm049405a	LoVo	1
15689169	10.1021/jm049405a	A549	1
15689169	10.1021/jm049405a	Mus musculus	1
15689169	10.1021/jm049405a	Sodium/potassium-transporting ATPase subunit alpha-1	1

Data from ChEMBL 36 via Core Engine