Compound Detail

CHEMBL3398366

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3398366
Phase	Preclinical
Structure Type	MOL
InChI Key	UAOMMZHRIKORJP-FLASEUCYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

640.7

MW (Da)

0.68

ALogP

HBA

HBD

198.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.66	5.66	2200.0	1
HepG2 CHEMBL395	IC50	5.21	5.21	6100.0	1
SW480 CHEMBL612544	IC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	2200.0	nM	5.66	Antiproliferative activity against human A549 cells assessed as growth inhibitio...	25682561
HepG2	IC50	=	6100.0	nM	5.21	Antiproliferative activity against human HepG2 cells assessed as growth inhibiti...	25682561
SW480	IC50	=	16000.0	nM	4.8	Antiproliferative activity against human SW480 cells assessed as growth inhibiti...	25682561

PubMed	DOI	Target Context	# Activities
25682561	10.1016/j.bmcl.2015.01.056	NON-PROTEIN TARGET	5
25682561	10.1016/j.bmcl.2015.01.056	HepG2	1
25682561	10.1016/j.bmcl.2015.01.056	MCF7	1
25682561	10.1016/j.bmcl.2015.01.056	SW480	1
25682561	10.1016/j.bmcl.2015.01.056	A549	1
25682561	10.1016/j.bmcl.2015.01.056	A2780	1
25682561	10.1016/j.bmcl.2015.01.056	ADMET	1

Data from ChEMBL 36 via Core Engine