Compound Detail

CHEMBL2419014

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2419014
Phase	Preclinical
Structure Type	MOL
InChI Key	YKJUPBHTYQIPGN-RWRJGHIISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.4

MW (Da)

1.72

ALogP

HBA

HBD

69.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
THP-1 CHEMBL614245	IC50	4.82	4.82	15000.0	1
HCT-116 CHEMBL394	IC50	4.7	4.7	20000.0	1
A549 CHEMBL392	IC50	4.5	4.5	32000.0	1
PC-3 CHEMBL390	IC50	4.46	4.46	35000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
THP-1	IC50	=	15000.0	nM	4.82	Cytotoxicity against human THP1 cells assessed as cell growth inhibition after 4...	23886685
HCT-116	IC50	=	20000.0	nM	4.7	Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after...	23886685
A549	IC50	=	32000.0	nM	4.5	Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4...	23886685
PC-3	IC50	=	35000.0	nM	4.46	Cytotoxicity against human PC3 cells assessed as cell growth inhibition after 48...	23886685

PubMed	DOI	Target Context	# Activities
23886685	10.1016/j.bmcl.2013.06.068	THP-1	2
23886685	10.1016/j.bmcl.2013.06.068	HCT-116	2
23886685	10.1016/j.bmcl.2013.06.068	A549	2
23886685	10.1016/j.bmcl.2013.06.068	PC-3	2

Data from ChEMBL 36 via Core Engine