Compound Detail

CHEMBL1684489

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CC(=O)NCCO/N=C/c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684489
Phase	Preclinical
Structure Type	MOL
InChI Key	XUSYVKYAQPQGCH-NSKAYECMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

580.3

MW (Da)

2.59

ALogP

HBA

HBD

121.3

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.32	7.32	48.0	1
HT-29 CHEMBL384	IC50	7.07	7.07	86.0	1
QG-56 CHEMBL612268	IC50	6.7	6.7	199.0	1

Parameter	Value	Units	Species
T1/2	6.0	hr	Mus musculus
T1/2	6.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	48.0	nM	7.32	Inhibition of MEK after 30 mins	21316218
HT-29	IC50	=	86.0	nM	7.07	Cytotoxicity against human HT-29 cells after 4 days	21316218
QG-56	IC50	=	199.0	nM	6.7	Cytotoxicity against human QG56 cells after 4 days	21316218

PubMed	DOI	Target Context	# Activities
21316218	10.1016/j.bmcl.2011.01.062	HT-29	2
21316218	10.1016/j.bmcl.2011.01.062	Unchecked	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
21316218	10.1016/j.bmcl.2011.01.062	Mus musculus	1

Data from ChEMBL 36 via Core Engine