Compound Detail

CHEMBL3765709

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COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc([N+](=O)[O-])cc4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3765709
Phase	Preclinical
Structure Type	MOL
InChI Key	DNUSDOMFDYZXKB-QLQYKETESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

630.7

MW (Da)

6.74

ALogP

HBA

HBD

140.4

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.64	6.64	230.0	1
A549 CHEMBL392	IC50	6.42	6.42	380.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.38	6.38	420.0	1
MDA-MB-231 CHEMBL400	IC50	6.06	6.06	870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	230.0	nM	6.64	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	26897090
A549	IC50	=	380.0	nM	6.42	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	26897090
NON-PROTEIN TARGET	IC50	=	420.0	nM	6.38	Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay	26897090
MDA-MB-231	IC50	=	870.0	nM	6.06	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay	26897090

PubMed	DOI	Target Context	# Activities
26897090	10.1016/j.bmc.2016.02.003	HT-29	1
26897090	10.1016/j.bmc.2016.02.003	A549	1
26897090	10.1016/j.bmc.2016.02.003	NON-PROTEIN TARGET	1
26897090	10.1016/j.bmc.2016.02.003	MDA-MB-231	1
26897090	10.1016/j.bmc.2016.02.003	PBL	1

Data from ChEMBL 36 via Core Engine