Compound Detail

CHEMBL3589993

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O=C(NCCCl)Nc1ccc(/C=C\c2cccc(Cl)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589993
Phase	Preclinical
Structure Type	MOL
InChI Key	XUZHZVUCHGIOSR-PLNGDYQASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.2

MW (Da)

4.87

ALogP

HBA

HBD

41.1

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.89	6.89	130.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.77	6.77	170.0	1
M21 CHEMBL614117	IC50	6.77	6.77	170.0	1
MCF7 CHEMBL387	IC50	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	130.0	nM	6.89	Antiproliferative activity against human HT-29 cells assessed as cell growth inh...	26069928
NON-PROTEIN TARGET	IC50	=	170.0	nM	6.77	Antiproliferative activity against human HT1080 cells assessed as cell growth in...	26069928
M21	IC50	=	170.0	nM	6.77	Antiproliferative activity against human M21 cells assessed as cell growth inhib...	26069928
MCF7	IC50	=	200.0	nM	6.7	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	26069928

PubMed	DOI	Target Context	# Activities
26069928	10.1016/j.ejmech.2015.05.034	M21	6
26069928	10.1016/j.ejmech.2015.05.034	Tubulin beta	2
26069928	10.1016/j.ejmech.2015.05.034	NON-PROTEIN TARGET	1
26069928	10.1016/j.ejmech.2015.05.034	MCF7	1
26069928	10.1016/j.ejmech.2015.05.034	HT-29	1

Data from ChEMBL 36 via Core Engine