Compound Detail

CHEMBL5426808

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Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5426808
Phase	Preclinical
Structure Type	MOL
InChI Key	CHPLSLUWPISLOE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.6

MW (Da)

4.09

ALogP

HBA

HBD

73.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.43

EC50 1 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.43	7.43	37.0	1
Transitional endoplasmic reticulum ATPase CHEMBL1075145	IC50	7.4	7.4	40.0	1
Transitional endoplasmic reticulum ATPase CHEMBL1075145	EC50	5.89	5.89	1300.0	1
HCT-116 CHEMBL394	IC50	5.33	5.33	4700.0	1

Parameter	Value	Units	Species
T1/2	0.02	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	37.0	nM	7.43	Biomol Green Assay: Biomol Green (Enzo) is a bioluminescent, homogeneous assay t...	-
Transitional endoplasmic reticulum ATPase	IC50	=	40.0	nM	7.4	Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based...	37465292
Transitional endoplasmic reticulum ATPase	EC50	=	1300.0	nM	5.89	Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as ...	37465292
HCT-116	IC50	=	4700.0	nM	5.33	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	37465292

PubMed	DOI	Target Context	# Activities
37465292	10.1021/acsmedchemlett.3c00163	Transitional endoplasmic reticulum ATPase	2
37465292	10.1021/acsmedchemlett.3c00163	No relevant target	2
37465292	10.1021/acsmedchemlett.3c00163	ADMET	1
37465292	10.1021/acsmedchemlett.3c00163	HCT-116	1

Data from ChEMBL 36 via Core Engine