Compound Detail

CHEMBL1684486

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C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(/C=N/OCCO)c(F)c2F)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684486
Phase	Preclinical
Structure Type	MOL
InChI Key	NLXYHBBGDADWQY-BHGWPJFGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.4

MW (Da)

1.83

ALogP

HBA

HBD

112.4

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.82	6.82	150.0	1
QG-56 CHEMBL612268	IC50	6.8	6.8	160.0	1
Unchecked CHEMBL612545	IC50	6.63	6.63	235.0	1

Parameter	Value	Units	Species
T1/2	2.25	hr	Mus musculus
T1/2	1.333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	150.0	nM	6.82	Cytotoxicity against human HT-29 cells after 4 days	21316218
QG-56	IC50	=	160.0	nM	6.8	Cytotoxicity against human QG56 cells after 4 days	21316218
Unchecked	IC50	=	235.0	nM	6.63	Inhibition of MEK after 30 mins	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