Compound Detail

CHEMBL3765241

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(OC(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3765241
Phase	Preclinical
Structure Type	MOL
InChI Key	JDMDBNJSOZAONY-LALXJTNGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

655.6

MW (Da)

7.48

ALogP

HBA

HBD

106.5

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.29	6.29	510.0	1
A549 CHEMBL392	IC50	6.23	6.23	590.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.2	6.2	630.0	1
MDA-MB-231 CHEMBL400	IC50	6.09	6.09	820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	510.0	nM	6.29	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	26897090
A549	IC50	=	590.0	nM	6.23	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	26897090
NON-PROTEIN TARGET	IC50	=	630.0	nM	6.2	Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay	26897090
MDA-MB-231	IC50	=	820.0	nM	6.09	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