Compound Detail

CHEMBL441724

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O=C(NCCCl)Nc1cccc(CCCCCO)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL441724
Phase	Preclinical
Structure Type	MOL
InChI Key	GNWXATUEPBOARX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.8

MW (Da)

2.75

ALogP

HBA

HBD

61.4

PSA (Å²)

0.51

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
M21 CHEMBL614117	IC50	6.64	6.64	230.0	1
MCF7 CHEMBL387	IC50	6.38	6.38	420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	150.0	nM	6.82	Antiproliferative activity against human HT-29 cells after 48 hrs by sulforhodam...	21604746
M21	IC50	=	230.0	nM	6.64	Antiproliferative activity against human M21 cells after 48 hrs by sulforhodamin...	21604746
MCF7	IC50	=	420.0	nM	6.38	Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami...	21604746

PubMed	DOI	Target Context	# Activities
17118664	10.1016/j.bmc.2006.11.005	HT-1080	12
17998163	10.1016/j.bmc.2007.10.078	M21	9
21604746	10.1021/jm200488a	M21	5
17118664	10.1016/j.bmc.2006.11.005	HT-29	1
17118664	10.1016/j.bmc.2006.11.005	M21	1
17118664	10.1016/j.bmc.2006.11.005	MCF7	1
17291753	10.1016/j.bmcl.2007.01.023	HT-29	1
17291753	10.1016/j.bmcl.2007.01.023	M21	1
17291753	10.1016/j.bmcl.2007.01.023	MCF7	1
17291753	10.1016/j.bmcl.2007.01.023	MDA-MB-231	1
17998163	10.1016/j.bmc.2007.10.078	HT-29	1
17998163	10.1016/j.bmc.2007.10.078	MCF7	1
19398206	10.1016/j.bmc.2009.03.056	HT-29	1
21604746	10.1021/jm200488a	HT-29	1
21604746	10.1021/jm200488a	MCF7	1

Data from ChEMBL 36 via Core Engine