Compound Detail

CHEMBL5435124

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COc1ccc2c(c1)CN(CCCCN(CCCCC1(O)CC1)CCCCC1(O)CC1)CCS2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5435124
Phase	Preclinical
Structure Type	MOL
InChI Key	LSGDCGWYQCFSIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.8

MW (Da)

5.08

ALogP

HBA

HBD

56.2

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 4 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 CHEMBL3901	EC50	7.8	7.8	16.0	1
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 CHEMBL4523144	EC50	6.42	5.73	383.0	2
Ryanodine receptor 2 CHEMBL4403	EC50	5.57	5.57	2700.0	1

Parameter	Value	Units	Species
T1/2	0.0008333	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	EC50	=	16.0	nM	7.8	Activation of SERCA2a in human HEK293T cells endoplasmic reticulum assessed as i...	37991191
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	EC50	=	383.0	nM	6.42	Activation of SERCA2a in C57BL/6N mouse sarcoplasmic reticulum assessed as incre...	37991191
Ryanodine receptor 2	EC50	=	2700.0	nM	5.57	Modulator activity at wild type RyR2 (unknown origin) expressed in HEK293T co-ex...	37991191
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	EC50	=	9200.0	nM	5.04	Activation of SERCA2a in mouse HL-1 cells assessed as increase in caffeine-induc...	37991191

PubMed	DOI	Target Context	# Activities
37991191	10.1021/acs.jmedchem.3c01235	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	4
37991191	10.1021/acs.jmedchem.3c01235	Ryanodine receptor 2	2
37991191	10.1021/acs.jmedchem.3c01235	ADMET	1
37991191	10.1021/acs.jmedchem.3c01235	Unchecked	1

Data from ChEMBL 36 via Core Engine