Compound Detail

CHEMBL1684496

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O=C(NOCCO)c1cc(CN2OCCOC2=O)c(F)c(F)c1Nc1ccc(I)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684496
Phase	Preclinical
Structure Type	MOL
InChI Key	AVGMZZMVFXLTSU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

567.3

MW (Da)

2.99

ALogP

HBA

HBD

109.4

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	7.77	7.77	17.0	1
Unchecked CHEMBL612545	IC50	7.38	7.38	42.0	1
QG-56 CHEMBL612268	IC50	7.25	7.25	56.0	1

Parameter	Value	Units	Species
T1/2	2.1	hr	Mus musculus
T1/2	0.6333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	17.0	nM	7.77	Cytotoxicity against human HT-29 cells after 4 days	21316218
Unchecked	IC50	=	42.0	nM	7.38	Inhibition of MEK after 30 mins	21316218
QG-56	IC50	=	56.0	nM	7.25	Cytotoxicity against human QG56 cells after 4 days	21316218

PubMed	DOI	Target Context	# Activities
21316218	10.1016/j.bmcl.2011.01.062	Unchecked	1
21316218	10.1016/j.bmcl.2011.01.062	HT-29	1
21316218	10.1016/j.bmcl.2011.01.062	QG-56	1
21316218	10.1016/j.bmcl.2011.01.062	No relevant target	1
21316218	10.1016/j.bmcl.2011.01.062	ADMET	1
21316218	10.1016/j.bmcl.2011.01.062	Liver microsomes	1

Data from ChEMBL 36 via Core Engine