Compound Detail

CHEMBL3590001

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COc1cc(/C=C\c2ccc(N3CCNC3=O)cc2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3590001
Phase	Preclinical
Structure Type	MOL
InChI Key	DGQCLYJBZHNLFX-PLNGDYQASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

3.41

ALogP

HBA

HBD

60.0

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	8.77	8.77	1.7	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.64	8.64	2.3	1
M21 CHEMBL614117	IC50	8.62	8.62	2.4	1
MCF7 CHEMBL387	IC50	8.59	8.59	2.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	1.7	nM	8.77	Antiproliferative activity against human HT-29 cells assessed as cell growth inh...	26069928
NON-PROTEIN TARGET	IC50	=	2.3	nM	8.64	Antiproliferative activity against human HT1080 cells assessed as cell growth in...	26069928
M21	IC50	=	2.4	nM	8.62	Antiproliferative activity against human M21 cells assessed as cell growth inhib...	26069928
MCF7	IC50	=	2.6	nM	8.59	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	4
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