Compound Detail

CHEMBL5404554

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Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNS(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5404554
Phase	Preclinical
Structure Type	MOL
InChI Key	KGOSNKFSABKICK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

509.7

MW (Da)

3.65

ALogP

HBA

HBD

99.0

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 7.46

EC50 1 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transitional endoplasmic reticulum ATPase CHEMBL1075145	IC50	7.46	7.46	35.0	1
Unchecked CHEMBL612545	IC50	7.46	7.46	35.0	1
Transitional endoplasmic reticulum ATPase CHEMBL1075145	EC50	5.57	5.57	2700.0	1

Parameter	Value	Units	Species
T1/2	0.1167	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transitional endoplasmic reticulum ATPase	IC50	=	35.0	nM	7.46	Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based...	37465292
Unchecked	IC50	=	35.0	nM	7.46	Biomol Green Assay: Biomol Green (Enzo) is a bioluminescent, homogeneous assay t...	-
Transitional endoplasmic reticulum ATPase	EC50	=	2700.0	nM	5.57	Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as ...	37465292

PubMed	DOI	Target Context	# Activities
37465292	10.1021/acsmedchemlett.3c00163	Transitional endoplasmic reticulum ATPase	2
37465292	10.1021/acsmedchemlett.3c00163	ADMET	1

Data from ChEMBL 36 via Core Engine