Compound Detail

CHEMBL1684494

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O=C(NOCCO)c1cc(CN2CCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684494
Phase	Preclinical
Structure Type	MOL
InChI Key	JZOWPVCCPGKWFQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

549.3

MW (Da)

3.23

ALogP

HBA

HBD

90.9

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	7.7	7.7	20.0	1
QG-56 CHEMBL612268	IC50	7.24	7.24	57.0	1
Unchecked CHEMBL612545	IC50	7.07	7.07	85.0	1

Parameter	Value	Units	Species
T1/2	2.067	hr	Mus musculus
T1/2	3.083	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	20.0	nM	7.7	Cytotoxicity against human HT-29 cells after 4 days	21316218
QG-56	IC50	=	57.0	nM	7.24	Cytotoxicity against human QG56 cells after 4 days	21316218
Unchecked	IC50	=	85.0	nM	7.07	Inhibition of MEK after 30 mins	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