Compound Detail

CHEMBL1765383

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1765383
Phase	Preclinical
Structure Type	MOL
InChI Key	JAOBEHLRVRDWOY-UYEPEHELSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.7

MW (Da)

3.71

ALogP

HBA

HBD

121.1

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.96

IC50 2 meas. best 5.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.96	6.96	110.0	1
HepG2 CHEMBL395	EC50	5.28	5.28	5250.0	1
ADMET CHEMBL612558	IC50	5.2	5.2	6370.0	1
HepG2 CHEMBL395	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	110.0	nM	6.96	Antiproliferative activity against serum-stimulated rat HSC-T6 cells after 24 hr...	21459003
HepG2	EC50	=	5250.0	nM	5.28	Hepatoprotective activity in human HepG2 cells assessed as inhibition of CCl4-in...	21459003
ADMET	IC50	=	6370.0	nM	5.2	Cytotoxicity against rat HSC-T6 cell after 24 hrs by MTT assay	21459003
HepG2	IC50	=	15000.0	nM	4.82	Cytotoxicity against human HepG2 cells after 24 hrs assessed as inhibition of ce...	21459003

PubMed	DOI	Target Context	# Activities
21459003	10.1016/j.bmc.2011.01.037	HepG2	5
21459003	10.1016/j.bmc.2011.01.037	NON-PROTEIN TARGET	1
21459003	10.1016/j.bmc.2011.01.037	ADMET	1
21459003	10.1016/j.bmc.2011.01.037	HeLa	1
21459003	10.1016/j.bmc.2011.01.037	Unchecked	1

Data from ChEMBL 36 via Core Engine