Compound Detail

CHEMBL3589995

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COc1cc(/C=C\c2ccc(NC(=O)NCCCl)cc2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589995
Phase	Preclinical
Structure Type	MOL
InChI Key	QIUGSQOYQJHXAQ-PLNGDYQASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.9

MW (Da)

4.24

ALogP

HBA

HBD

68.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.17	6.17	680.0	1
M21 CHEMBL614117	IC50	6.02	6.02	950.0	1
MCF7 CHEMBL387	IC50	5.85	5.85	1400.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	680.0	nM	6.17	Antiproliferative activity against human HT-29 cells assessed as cell growth inh...	26069928
M21	IC50	=	950.0	nM	6.02	Antiproliferative activity against human M21 cells assessed as cell growth inhib...	26069928
NON-PROTEIN TARGET	IC50	=	1400.0	nM	5.85	Antiproliferative activity against human HT1080 cells assessed as cell growth in...	26069928
MCF7	IC50	=	1400.0	nM	5.85	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	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
26069928	10.1016/j.ejmech.2015.05.034	Tubulin beta	1

Data from ChEMBL 36 via Core Engine